| SpectraBase Spectrum ID |
hUGzhamar2 |
| Name |
Estra-1,3,5(10)-triene-17-carboxaldehyde, 17-hydroxy-3-methoxy-, (17.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
314.188194694 u |
| Formula |
C20H26O3 |
| InChI |
InChI=1S/C20H26O3/c1-19-9-7-16-15-6-4-14(23-2)11-13(15)3-5-17(16)18(19)8-10-20(19,22)12-21/h4,6,11-12,16-18,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 |
| InChIKey |
NWDKKHCOOYMBQI-SLHNCBLASA-N |
| SMILES |
[C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OC)=C4)[H])(CC[C@@]1(C=O)O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.862795 |
