| SpectraBase Spectrum ID |
JpwsR3D5rMR |
| Name |
Estra-1,3,5(10)-trien-17-ol, 4-bromo-3-(2-methoxyethoxy)-, (17.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.130007791 u |
| Formula |
C21H29BrO3 |
| InChI |
InChI=1S/C21H29BrO3/c1-21-10-9-14-13-5-7-18(25-12-11-24-2)20(22)16(13)4-3-15(14)17(21)6-8-19(21)23/h5,7,14-15,17,19,23H,3-4,6,8-12H2,1-2H3/t14-,15-,17+,19+,21+/m1/s1 |
| InChIKey |
PCXINJAKXMZAEX-QDOULVBYSA-N |
| Molecular Weight |
409.364 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OCCOC)=C4Br)[H])(CC[C@@]1(O)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.879251 |
