| SpectraBase Compound ID | 3Pf9Vmtwj4G |
|---|---|
| InChI | InChI=1S/C29H44O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-23H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,26-,27+,28-,29-/m1/s1 |
| InChIKey | SRSDDLZWQZWBBZ-FBTWVXIYSA-N |
| Mol Weight | 424.7 g/mol |
| Molecular Formula | C29H44O2 |
| Exact Mass | 424.334131 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 90TbAqjYbWa |
|---|---|
| Name | Vaticinone |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H44O2 |
| InChI | InChI=1S/C29H44O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-23H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,26-,27+,28-,29-/m1/s1 |
| InChIKey | SRSDDLZWQZWBBZ-FBTWVXIYSA-N |
| Instrument Name | Finnigan Mat 95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np020379y |
| Molecular Weight | 424.669 g/mol |
| Optical Rotation | [a]D20 = +28.3 (c = 0.06, CHCl3) |
| Reported Formula | C29H44O2 |
| SMILES | C1C[C@]23[C@](C(C1=O)(C)C)(CC[C@@]1([C@@]3(CC[C@]3([C@]1(CC[C@@]3([C@](C)(C\C=C\C(=O)C)[H])[H])C)C)C2)[H])[H] |
| SPLASH | splash10-0592-5941100000-c20e4535822f3815bd94 |
| Source of Spectrum | G4-66-267-1 |
| Wiley ID | 1881229 |