| SpectraBase Spectrum ID |
26M45MtNkge |
| Name |
Methyl B-homo-5-oxo-5,6-oxy-3,4-dinor-2,3-secocholestan-2-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/c1-17(2)8-7-9-18(3)20-11-12-21-19-10-13-23(27)30-26(5,16-24(28)29-6)22(19)14-15-25(20,21)4/h17-22H,7-16H2,1-6H3/t18-,19+,20-,21+,22+,25-,26?/m1/s1 |
| InChIKey |
HDTCZKGYZDHSBE-WAYAWOCNSA-N |
| Molecular Weight |
420.634 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CCC(=O)OC([C@]3(CC2)[H])(CC(=O)OC)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955619 |
