Metabolite 5-alpha androstanedione

Name

5-alpha androstanedione

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 288.431
Monoisotopic: 288.208930142

Chemical Formula

C₁₉H₂₈O₂

InChI Key

RAJWOBJTTGJROA-RNQTWYFASA-N

InChI

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12?,14-,15-,16-,18-,19-/m0/s1

IUPAC Name

(3aS,3bR,9aS,9bS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(=O)CC[C@]12C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-0090000000-533e92992b5287f7efa4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-712e47bf411f8983ac88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-2590000000-103d1711db93d1d67f0d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-f4ed9d4a226a312b6dc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-2900000000-df2158133dc6a472703e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-007a-1090000000-df491fa345beb3a2de43

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.77411	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.14812	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.40033	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties