| SpectraBase Spectrum ID |
6XLx5u6H5UY |
| Name |
Methyl 3-hydroxy-7-methoxycholan-24-oate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
420.323959893 u |
| Formula |
C26H44O4 |
| InChI |
InChI=1S/C26H44O4/c1-16(6-9-23(28)30-5)19-7-8-20-24-21(11-13-26(19,20)3)25(2)12-10-18(27)14-17(25)15-22(24)29-4/h16-22,24,27H,6-15H2,1-5H3 |
| InChIKey |
AEQRPUMCBRKXFZ-UHFFFAOYSA-N |
| Molecular Weight |
420.634 g/mol |
| SMILES |
C1C(CC2C(C3C(C(OC)C2)C2C(CC3)(C(CC2)C(C)CCC(=O)OC)C)(C)C1)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.931306 |
