| SpectraBase Compound ID | ITwU5dCAHGT |
|---|---|
| InChI | InChI=1S/C85H114O55/c1-22-23-106-65-58-51(24-107-31(2)86)127-79(72(65)120-44(15)99)135-59-52(25-108-32(3)87)129-81(74(122-46(17)101)66(59)114-38(9)93)137-61-54(27-110-34(5)89)131-83(76(124-48(19)103)68(61)116-40(11)95)139-63-56(29-112-36(7)91)133-85(78(126-50(21)105)70(63)118-42(13)97)140-64-57(30-113-37(8)92)132-84(77(125-49(20)104)71(64)119-43(14)98)138-62-55(28-111-35(6)90)130-82(75(123-47(18)102)69(62)117-41(12)96)136-60-53(26-109-33(4)88)128-80(134-58)73(121-45(16)100)67(60)115-39(10)94/h22,51-85H,1,23-30H2,2-21H3/t51-,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85+/m1/s1 |
| InChIKey | NPDANGKQVAYNIU-CKZCMGBKSA-N |
| Mol Weight | 2015.8 g/mol |
| Molecular Formula | C85H114O55 |
| Exact Mass | 2014.612358 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DmN7jBRsa3U |
|---|---|
| Name | Per-O-acetyl-3(I)-O-allyl-.beta.-cyclodextrin |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 2014.612357716 u |
| Formula | C85H114O55 |
| InChI | InChI=1S/C85H114O55/c1-22-23-106-65-58-51(24-107-31(2)86)127-79(72(65)120-44(15)99)135-59-52(25-108-32(3)87)129-81(74(122-46(17)101)66(59)114-38(9)93)137-61-54(27-110-34(5)89)131-83(76(124-48(19)103)68(61)116-40(11)95)139-63-56(29-112-36(7)91)133-85(78(126-50(21)105)70(63)118-42(13)97)140-64-57(30-113-37(8)92)132-84(77(125-49(20)104)71(64)119-43(14)98)138-62-55(28-111-35(6)90)130-82(75(123-47(18)102)69(62)117-41(12)96)136-60-53(26-109-33(4)88)128-80(134-58)73(121-45(16)100)67(60)115-39(10)94/h22,51-85H,1,23-30H2,2-21H3/t51-,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85+/m1/s1 |
| InChIKey | NPDANGKQVAYNIU-CKZCMGBKSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.3762/bjoc.6.126 |
| Molecular Weight | 2015.792 g/mol |
| Optical Rotation | [a]D20 = + 114.2 (c = 0.0026, MeOH) |
| Quality | 14 |
| SMILES | [C@]12(O[C@@]([C@]([C@@]([C@]2(OC(C)=O)[H])(OCC=C)[H])(O[C@@]2(O[C@]([C@](O[C@@]3(O[C@]([C@](O[C@@]4(O[C@]([C@](O[C@@]5(O[C@]([C@](O[C@@]6(O[C@]([C@](O[C@@]7(O[C@]([C@](O1)([C@]([C@@]7(OC(C)=O)[H])(OC(=O)C)[H])[H])(COC(C)=O)[H])[H])([C@]([C@@]6(OC(C)=O)[H])(OC(C)=O)[H])[H])(COC(=O)C)[H])[H])([C@]([C@@]5(OC(C)=O)[H])(OC(C)=O)[H])[H])(COC(C)=O)[H])[H])([C@]([C@@]4(OC(=O)C)[H])(OC(C)=O)[H])[H])(COC(C)=O)[H])[H])([C@]([C@@]3(OC(C)=O)[H])(OC(C)=O)[H])[H])(COC(C)=O)[H])[H])([C@]([C@@]2(OC(C)=O)[H])(OC(C)=O)[H])[H])(COC(C)=O)[H])[H])[H])(COC(C)=O)[H])[H] |
| SPLASH | splash10-0udi-9000000000-93be383ecb4b4d5ba9c2 |
| Source of Spectrum | BJO-6-SM3-2b (DOI: 10.3762/bjoc.6.126) |
| Wiley ID | 1898094 |