| SpectraBase Spectrum ID |
JMkrPsmWNoS |
| Name |
21-Butyl-3-methoxy-19-nor-pregna-1,3,5(10),14,16-pentaen-20-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
364.240230268 u |
| Formula |
C25H32O2 |
| InChI |
InChI=1S/C25H32O2/c1-4-5-6-7-24(26)23-13-12-22-21-10-8-17-16-18(27-3)9-11-19(17)20(21)14-15-25(22,23)2/h9,11-13,16,20-21H,4-8,10,14-15H2,1-3H3/t20-,21-,25+/m1/s1 |
| InChIKey |
JAPQVMADRBQFIX-OTPAQWSUSA-N |
| Molecular Weight |
364.529 g/mol |
| SMILES |
[C@@]12(C([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OC)=C4)[H])=CC=C1C(=O)CCCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.831875 |
