| SpectraBase Spectrum ID |
GW97e6yFbtI |
| Name |
1,4,6-Androstatrien-3,17-dione |
| CAS Registry Number |
633-35-2 |
| Classification |
Pharmaceutical drug, aromatase inhibitor |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
282.161979946 u |
| Formula |
C19H22O2 |
| InChI |
InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 |
| InChIKey |
DKVSUQWCZQBWCP-QAGGRKNESA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
282.383 g/mol |
| Nominal Mass |
282 u |
| Quality |
1000 |
| Retention Index |
2274 |
| SMILES |
[C@]12([C@]([C@]3([C@@](C(CC3)=O)(CC1)C)[H])(C=CC=1[C@@]2(C=CC(C1)=O)C)[H])[H] |
| SPLASH |
splash10-001i-2930000000-82d03e61f5999f841295 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Androsta-1,4,6-triene-3,17-dione
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,9a,9b,10,11,11a-octahydro-1H-cyclopenta[a]\rphenanthrene-1,7(3bH)-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_014018 |
