Metabolite 16-alpha-hydroxy-17-beta-dihydroequilenin

Name

16-alpha-hydroxy-17-beta-dihydroequilenin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 284.355
Monoisotopic: 284.141244504

Chemical Formula

C₁₈H₂₀O₃

InChI Key

SFJKPKXFYJSMQA-UHFFFAOYSA-N

InChI

InChI=1S/C18H20O3/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/h2-5,8,15-17,19-21H,6-7,9H2,1H3

IUPAC Name

11a-methyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

SMILES

CC12CCC3=C(C=CC4=C3C=CC(O)=C4)C1CC(O)C2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p9-0090000000-1cda0c057634a989946a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0190000000-29eafbe11908df68dbe8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-7e984e8f0c15eacc84e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08ml-0590000000-0f77a403eeea8c125f78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-e9c490f6b95e9935a898
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ku-0290000000-97f297541179e488aa48

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.2406	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.59859	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.69176	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties