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Danazol-A II
SpectraBase Compound ID FFSFznT6qJ8
InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,5-6,11,13-14,16-19,24H,7-10,12H2,2-3H3/t14?,16?,17?,18?,19?,20?,21?,22-/m0/s1
InChIKey LGKRQKLMASKAKG-HQUMYGISSA-N
Mol Weight 337.46 g/mol
Molecular Formula C22H27NO2
Exact Mass 337.204179 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4HlJ3Mlyoi
Name Danazol-A I
Classification Pharmaceutical drug artifact
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 337.204179111 u
Formula C22H27NO2
InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,5-6,11,13-14,16-19,24H,7-10,12H2,2-3H3/t14?,16?,17?,18?,19?,20?,21?,22-/m0/s1
InChIKey LGKRQKLMASKAKG-HQUMYGISSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 337.463 g/mol
Nominal Mass 337 u
Quality 952
Retention Index 2629
SMILES O[C@@]1(C2(C(C3C(C4(C(=CC5C(C4)C=NO5)C=C3)C)CC2)CC1)C)C#C
SPLASH splash10-0012-4911000000-e2159f786562f5e6e30f
Sample Comments Structure uncertain
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (1R)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,6a,9a,10,10a,10b,11,12,12a-dodecahydro-1H-\rcyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
Technique GC/MS
Wiley ID DD2024_000847