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4-Pregnen-11α,17,21-triol-3,20-dione
SpectraBase Compound ID BDo97U2hplc
InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey JYGXADMDTFJGBT-MKIDGPAKSA-N
Mol Weight 362.47 g/mol
Molecular Formula C21H30O5
Exact Mass 362.209324 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HdXiMQvq4Xa
Name 11.ALPHA.,17.ALPHA.,21-TRIHYDROXY-PREGN-4-ENE-3,20-DIONE
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Exact Mass 362.209324061 u
Formula C21H30O5
InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey JYGXADMDTFJGBT-MKIDGPAKSA-N
Molecular Weight 362.466 g/mol
Nominal Mass 362 u
Number of Peaks 172
SMILES OCC([C@]1(CC[C@]2([C@@]3(CCC4=CC(CC[C@@]4([C@]3([C@@](C[C@]12C)(O)[H])[H])C)=O)[H])[H])O)=O
SPLASH splash10-01vx-6932000000-374121041e18e4c82b7a
Source File Reference LMCM-93433-204T
Source of Spectrum Prof. Spiteller, University Bayreuth, Germany
Synonyms 11,17,21-TRIHYDROXYPREGN-4-ENE-3,20-DIONE (8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
Wiley ID 4_226