| SpectraBase Spectrum ID |
KgB6CrXG7T5 |
| Name |
4,5-Secocholest-6-en-4-oic acid, 5-oxo- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
416.329045274 u |
| Formula |
C27H44O3 |
| InChI |
InChI=1S/C27H44O3/c1-18(2)8-6-9-19(3)21-12-13-22-20-11-14-24(28)27(5,16-7-10-25(29)30)23(20)15-17-26(21,22)4/h11,14,18-23H,6-10,12-13,15-17H2,1-5H3,(H,29,30) |
| InChIKey |
IWMALUQRZLVFJE-UHFFFAOYSA-N |
| Molecular Weight |
416.646 g/mol |
| SMILES |
C(CCC1(C(=O)C=CC2C1CCC1(C2CCC1C(CCCC(C)C)C)C)C)C(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.937554 |
