| SpectraBase Spectrum ID |
s16m5SjuZP |
| Name |
Estra-1,3,5(10)-triene, 4-bromo-3,17-bis(methoxymethoxy)-, (17.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
438.140572474 u |
| Formula |
C22H31BrO4 |
| InChI |
InChI=1S/C22H31BrO4/c1-22-11-10-15-14-6-8-19(26-12-24-2)21(23)17(14)5-4-16(15)18(22)7-9-20(22)27-13-25-3/h6,8,15-16,18,20H,4-5,7,9-13H2,1-3H3/t15-,16-,18+,20+,22+/m1/s1 |
| InChIKey |
GCYFBMFFLVKFCU-HGWOPWLJSA-N |
| Molecular Weight |
439.390 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=CC(OCOC)=C4Br)[H])(CC[C@@]1(OCOC)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.923446 |
