![11,23-Dibromo-25,26,27,28-tetrahexyloxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecane-5,17-diol](/api/spectrum/6ybVPR1JMCj/structure.png?h=300&w=458 "11,23-Dibromo-25,26,27,28-tetrahexyloxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecane-5,17-diol")
| SpectraBase Compound ID | IXuhDvxIrzj |
|---|---|
| InChI | InChI=1S/C52H70Br2O6/c1-5-9-13-17-21-57-49-37-25-41-33-47(55)35-43(51(41)59-23-19-15-11-7-3)27-39-31-46(54)32-40(50(39)58-22-18-14-10-6-2)28-44-36-48(56)34-42(26-38(49)30-45(53)29-37)52(44)60-24-20-16-12-8-4/h29-36,55-56H,5-28H2,1-4H3 |
| InChIKey | DDTHCODCVDFDBS-UHFFFAOYSA-N |
| Mol Weight | 950.9 g/mol |
| Molecular Formula | C52H70Br2O6 |
| Exact Mass | 948.353916 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6ybVPR1JMCj |
|---|---|
| Name | 11,23-Dibromo-25,26,27,28-tetrahexyloxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecane-5,17-diol |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C52H70Br2O6 |
| InChI | InChI=1S/C52H70Br2O6/c1-5-9-13-17-21-57-49-37-25-41-33-47(55)35-43(51(41)59-23-19-15-11-7-3)27-39-31-46(54)32-40(50(39)58-22-18-14-10-6-2)28-44-36-48(56)34-42(26-38(49)30-45(53)29-37)52(44)60-24-20-16-12-8-4/h29-36,55-56H,5-28H2,1-4H3 |
| InChIKey | DDTHCODCVDFDBS-UHFFFAOYSA-N |
| Molecular Weight | 950.934 g/mol |
| SMILES | Oc1cc2c(c(Cc3c(c(Cc4c(c(cc(c4)O)Cc4c(c(C2)cc(c4)Br)OCCCCCC)OCCCCCC)cc(c3)Br)OCCCCCC)c1)OCCCCCC |
| SPLASH | splash10-0udl-0000000609-bf552a59ff6d0f629ae3 |
| Source of Spectrum | KC-0-2001-6 |
| Wiley ID | 822792 |