| SpectraBase Spectrum ID |
9yn2XFa63Kr |
| Name |
3,4-Seco-5.alpha.-cholestan-3-oic acid, 4-hydroxy-4-methyl-, .epsilon.-lactone, (4R)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
416.365430784 u |
| Formula |
C28H48O2 |
| InChI |
InChI=1S/C28H48O2/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)30-26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-25H,7-17H2,1-6H3 |
| InChIKey |
KTSGNFCZMNRQSJ-UHFFFAOYSA-N |
| Molecular Weight |
416.690 g/mol |
| SMILES |
CC1OC(=O)CCC2(C1CCC1C3CCC(C3(C)CCC21)C(CCCC(C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.901073 |
