| SpectraBase Spectrum ID |
JrEqQfCTHcN |
| Name |
Methyl 4-bromo-3-keto-12-acetoxycholanate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
524.213737415 u |
| Formula |
C27H41BrO5 |
| InChI |
InChI=1S/C27H41BrO5/c1-15(6-11-24(31)32-5)18-9-10-19-17-7-8-20-25(28)22(30)12-13-26(20,3)21(17)14-23(27(18,19)4)33-16(2)29/h15,17-21,23,25H,6-14H2,1-5H3 |
| InChIKey |
YNWYOSBEGUAVTN-UHFFFAOYSA-N |
| Molecular Weight |
525.524 g/mol |
| SMILES |
C1(CCC2(C(C1Br)CCC1C2CC(OC(C)=O)C2(C1CCC2C(C)CCC(OC)=O)C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.896585 |
