SpectraBase Spectrum ID |
JHz6YxpLbeK |
Name |
Estrone AC |
CAS Registry Number |
901-93-9 |
Classification |
Pharmaceutical drug derivative |
Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); 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 |
924 |
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-3940000000-0cc217a624a1b648377c |
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_013650 |