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16.BETA.-BROMO-ESTRA-1,3,5(10)-TRIENE-3-OL-17-ONE
SpectraBase Compound ID LlAJYRHBotm
InChI InChI=1S/C18H21BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-16,20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
InChIKey ONEZAEJNFATWNE-LFRCEIEQSA-N
Mol Weight 349.27 g/mol
Molecular Formula C18H21BrO2
Exact Mass 348.072493 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AyK24aAOe
Name 16.BETA.-BROMO-ESTRA-1,3,5(10)-TRIENE-3-OL-17-ONE
Copyright Copyright © 2011-2024 Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 348.072492914 u
Formula C18H21BrO2
InChI InChI=1S/C18H21BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-16,20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1
InChIKey ONEZAEJNFATWNE-LFRCEIEQSA-N
Molecular Weight 349.268 g/mol
Nominal Mass 348 u
Number of Peaks 53
SMILES Oc1ccc2[C@]3(CC[C@@]4(C([C@](C[C@]4([C@@]3(CCc2c1)[H])[H])(Br)[H])=O)C)[H]
SPLASH splash10-0m4k-1976000000-368a749171bacdacf996
Source File Reference LMCM-16666-162W
Source of Spectrum Dr. Makin, London Hospital Medical College, UK
Synonyms 16-BROMO-3-HYDROXYESTRA-1(10),2,4-TRIEN-17-ONE (8R,9S,13S,14S,16S)-16-bromo-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
Wiley ID 4_1487