Metabolite 19-Norepiandrosterone

Name

19-Norepiandrosterone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XRW43NN001

CAS number

Not Available

Weight

Average: 276.42
Monoisotopic: 276.208930142

Chemical Formula

C₁₈H₂₈O₂

InChI Key

UOUIARGWRPHDBX-LRMMUPRLSA-N

InChI

InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13-,14+,15+,16-,18-/m0/s1

IUPAC Name

(3aS,3bR,5aS,7S,9aS,9bR,11aS)-7-hydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-one

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-79e9b1897920d028e4fe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0090000000-d45fcb08be5451dde501
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-0d7c9988ac0ae9776a3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-3980000000-1f20158f09fa753fd30f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0090000000-79eb9b5443a9d14f1f49
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-1900000000-24a0ce04a02c0595ecae

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.9946	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.3662	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.19014	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties