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Allopregnanetrione
SpectraBase Compound ID 7TGHEHqHkSm
InChI InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey AHRWWYGWQKBKBF-MUGXHADPSA-N
Mol Weight 330.47 g/mol
Molecular Formula C21H30O3
Exact Mass 330.219495 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2uhuhfRQgeh
Name 5.ALPHA.-PREGNAN-3,11,20-TRIONE
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Exact Mass 330.219494823 u
Formula C21H30O3
InChI InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey AHRWWYGWQKBKBF-MUGXHADPSA-N
Molecular Weight 330.468 g/mol
Nominal Mass 330 u
Number of Peaks 101
SMILES C1(CC[C@@]2([C@]3(C(C[C@@]4([C@](CC[C@]4([C@@]3(CC[C@]2(C1)[H])[H])[H])(C(C)=O)[H])C)=O)[H])C)=O
SPLASH splash10-001l-9534000000-bd05a1df9d56b3fc5efa
Source File Reference LMCM-21861-878Q
Source of Spectrum Prof. Spiteller, University Bayreuth, Germany
Synonyms PREGNANE-3,11,20-TRIONE (5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyldodecahydro-1H-cyclopenta[a]phenanthrene-3,11(2H,4H)-dione
Wiley ID 4_552