| SpectraBase Spectrum ID |
2kv8bBBOkYy |
| Name |
Estrone AC |
| CAS Registry Number |
901-93-9 |
| Classification |
Pharmaceutical drug derivative |
| Comments |
Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
312.172544630 u |
| Formula |
C20H24O3 |
| InChI |
InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1 |
| InChIKey |
KDPQTPZDVJHMET-XSYGEPLQSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
312.409 g/mol |
| Nominal Mass |
312 u |
| Quality |
906 |
| Retention Index |
2490 |
| SMILES |
[C@@]12([C@]3([C@@](C(CC3)=O)(CC[C@@]1(C=1C(CC2)=CC(=CC1)OC(=O)C)[H])C)[H])[H] |
| SPLASH |
splash10-00di-0930000000-121440c6bcc79e8409c0 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Estra-1,3,5(10)trien-17-one,3-(acetyloxy)-
(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-cyclopenta[a]\rphenanthren-7-yl acetate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_007817 |
