Metabolite 17-ketosteroid-16-alpha-hydroxyestrone

Name

17-ketosteroid-16-alpha-hydroxyestrone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 286.371
Monoisotopic: 286.156894568

Chemical Formula

C₁₈H₂₂O₃

InChI Key

WPOCIZJTELRQMF-UHFFFAOYSA-N

InChI

InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3

IUPAC Name

2,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

SMILES

CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CC(O)C2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-e79832190a3e2c64c7ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-33139342c371ac53938e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016s-2980000000-e750c5cd06e3f8d4d58c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-54e5920d9298383d1930
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0670-0190000000-5557258652aa30dd9121
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0910000000-fdf0b21081f8f4d2e2c4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.1322	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.49022	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.58336	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties