| SpectraBase Spectrum ID |
GpaSJqxONMZ |
| Name |
Estra-1,3,5(10)-trien-17-one, 3-methoxy-1-methyl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
298.193280075 u |
| Formula |
C20H26O2 |
| InChI |
InChI=1S/C20H26O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h10-11,15-17H,4-9H2,1-3H3/t15-,16+,17+,20+/m1/s1 |
| InChIKey |
MMQXXBVYUZGAKI-YLAKUSLOSA-N |
| Molecular Weight |
298.426 g/mol |
| SMILES |
[C@]12([C@]([C@@]3(CCC4=C([C@]3(CC1)[H])C(=CC(=C4)OC)C)[H])(CCC2=O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.870078 |
