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Estrone
SpectraBase Compound ID JujidlxSuF5
InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N
Mol Weight 270.37 g/mol
Molecular Formula C18H22O2
Exact Mass 270.16198 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BiVbnntSvpq
Name ESTRA-1,3,5(10)-TRIEN-17-ONE, 3-HYDROXY-
CAS Registry Number 53-16-7
Copyright Copyright © 2011-2024 Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 270.161979946 u
Formula C18H22O2
InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N
Molecular Weight 270.372 g/mol
Nominal Mass 270 u
Number of Peaks 223
SMILES Oc1ccc2[C@]3(CC[C@@]4(C(CC[C@]4([C@@]3(CCc2c1)[H])[H])=O)C)[H]
SPLASH splash10-00di-3940000000-64e97b48483bce76c178
Source File Reference LMCM-52985-759B
Source of Spectrum Prof. D. Henneberg, MPI f. Kohlenforschung, Muelheim a.d.R., Germany
Synonyms 3-HYDROXY-ESTRA-1,3,5(10)-TRIEN-17-ONE (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0(2,7).0(11,15)]heptadeca-2(7),3,5-trien-14-one (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
Wiley ID 8_39894