| SpectraBase Spectrum ID |
2nqTZQn6Gem |
| Name |
Fulvestrant-A (-C5H7F5) 2ME |
| Classification |
Pharmaceutical drug artifact |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
472.301116448 u |
| Formula |
C29H44O3S |
| InChI |
InChI=1S/C29H44O3S/c1-29-17-16-25-24-13-12-23(31-2)20-22(24)19-21(28(25)26(29)14-15-27(29)32-3)11-9-7-5-4-6-8-10-18-33-30/h12-13,18,20-21,25-28H,4-11,14-17,19H2,1-3H3/t21-,25-,26+,27+,28-,29+/m1/s1 |
| InChIKey |
KQAYVSNTFXIQHQ-LIHJZYAESA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
472.728 g/mol |
| Nominal Mass |
472 u |
| Quality |
844 |
| Retention Index |
3580 |
| SMILES |
[C@@]12([C@]3([C@@]([C@](CC3)(OC)[H])(CC[C@@]1(C=1C(C[C@]2(CCCCCCCCC=S=O)[H])=CC(=CC1)OC)[H])C)[H])[H] |
| SPLASH |
splash10-00di-5921100000-e0239bf3ce3fd85bce96 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(1S,3aS,3bR,4R,9bS,11aS)-1,7-dimethoxy-11a-methyl-4-(9-(lambda4-sulfanylidene)nonyl)-2,3,3a,3b,\r4,5,9b,10,11,11a-decahydro-1H-cyclopenta[a]phenanthrene |
| Technique |
GC/MS |
| Wiley ID |
DD2024_001529 |
