| SpectraBase Spectrum ID |
2yjNmynoF0l |
| Name |
Chol-4-en-24-oic acid, 3-oxo-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
386.282095081 u |
| Formula |
C25H38O3 |
| InChI |
InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16-,19+,20-,21+,22+,24+,25-/m1/s1 |
| InChIKey |
WDIPFMUQXPGENA-RYVXGLMXSA-N |
| Molecular Weight |
386.576 g/mol |
| SMILES |
C[C@]12[C@]([C@]3([C@](CC2)([C@]2(C)C(CC3)=CC(CC2)=O)[H])[H])(CC[C@@]1([C@@](CCC(OC)=O)(C)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.974992 |
