| SpectraBase Spectrum ID |
4nFjPWdrxFl |
| Name |
2,3-Secocholest-4-en-3-oic acid, 2-nitro-, methyl ester, (5Z)- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
461.350508993 u |
| Formula |
C28H47NO4 |
| InChI |
InChI=1S/C28H47NO4/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-26(30)33-6)27(4,16-17-29(31)32)25(22)14-15-28(23,24)5/h18-20,22-25H,7-17H2,1-6H3/b21-18-/t20-,22+,23-,24+,25+,27+,28-/m1/s1 |
| InChIKey |
HPQZZXZIFJMXRP-YVCPUFHMSA-N |
| Molecular Weight |
461.687 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC\C([C@@]([C@]3(CC2)[H])(CCN(=O)=O)C)=C\C(=O)OC)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
