Metabolite 5β-dihydronorethisterone

Name

5β-dihydronorethisterone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

G6CEQ8DH8C

CAS number

Not Available

Weight

Average: 300.442
Monoisotopic: 300.208930142

Chemical Formula

C₂₀H₂₈O₂

InChI Key

OMGILQMNIZWNOK-UIUSIFNCSA-N

InChI

InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,13,15-18,22H,4-12H2,2H3/t13-,15+,16-,17-,18+,19+,20+/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0098000000-7fddebe3e0a274c00402
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fsi-0491000000-7225134668b4472c3729
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-efb6f6cbbf35a2b3ea57
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-694da19136124ce5442f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kdi-0900000000-76cc96481db2afb284d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0290000000-7dc3a14bb9c29c196d49

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.25597	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.15138	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.9293	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties