| SpectraBase Spectrum ID |
5AAQfdWOtVq |
| Name |
4,5-Secocholestan-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 |
418.344695338 u |
| Formula |
C27H46O3 |
| InChI |
InChI=1S/C27H46O3/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/h18-23H,6-17H2,1-5H3,(H,29,30) |
| InChIKey |
OWWVTPOEWPWAJU-UHFFFAOYSA-N |
| Molecular Weight |
418.662 g/mol |
| SMILES |
C12(C)C(C3C(CC2)C(CCCC(O)=O)(C)C(CC3)=O)CCC1C(CCCC(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.949108 |
