Debug Info

object
{15}
_id
:
FKeYbTfnZbl
spectrumID
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FKeYbTfnZbl
cost
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1
specType
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131072
xnmrNucleus
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dbLocation
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WMPASX:3286:1
hasStructureAssignments
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properties
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analyticalTechnique
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MS (GC)
analyticalTechniqueLongName
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Mass Spectrum (GC)
isFullSpectrum
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spectralOutlier
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compound
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lastUpdated
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1735074081058
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false

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1,3,5(10)-estratrien-2-bromo-3,17β-diol
SpectraBase Compound ID DukplZWwXvG
InChI InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKey SORISAYAZBCIQH-XSSYPUMDSA-N
Mol Weight 351.28 g/mol
Molecular Formula C18H23BrO2
Exact Mass 350.088143 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FKeYbTfnZbl
Name 2-BROMO-ESTRA-1,3,5(10)-TRIENE-3,17.BETA.-DIOL
Copyright Copyright © 2011-2025 Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 350.088142979 u
Formula C18H23BrO2
InChI InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKey SORISAYAZBCIQH-XSSYPUMDSA-N
Molecular Weight 351.284 g/mol
Nominal Mass 350 u
Number of Peaks 77
SMILES O[C@@]1([C@]2(CC[C@@]3(c4cc(c(cc4CC[C@]3([C@@]2(CC1)[H])[H])O)Br)[H])C)[H]
SPLASH splash10-0udi-1397000000-9d5c895bb241fdaa4de3
Source File Reference LMCM-86409-369P
Source of Spectrum Dr. Makin, London Hospital Medical College, UK
Synonyms 2-BROMOESTRA-1(10),2,4-TRIENE-3,17-DIOL (8R,9S,13S,14S,17S)-2-bromo-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Wiley ID 4_1500
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