| SpectraBase Spectrum ID |
KP75F9xEh2r |
| Name |
Cholesterol, 7-oxo-, propionate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
456.360345403 u |
| Formula |
C30H48O3 |
| InChI |
InChI=1S/C30H48O3/c1-7-27(32)33-22-13-15-29(5)21(17-22)18-26(31)28-24-12-11-23(20(4)10-8-9-19(2)3)30(24,6)16-14-25(28)29/h18-20,22-25,28H,7-17H2,1-6H3 |
| InChIKey |
XPTOKFBDTJTLSG-UHFFFAOYSA-N |
| Molecular Weight |
456.711 g/mol |
| SMILES |
C1CC2(C(CC1OC(CC)=O)=CC(C1C2CCC2(C1CCC2C(CCCC(C)C)C)C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.937125 |
