Metabolite 16-alpha-hydroxy-17-beta-dihydro equilin

Name

16-alpha-hydroxy-17-beta-dihydro equilin

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

FHRDICFBGRDNRR-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/h3-5,8,13,15-17,19-21H,2,6-7,9H2,1H3

IUPAC Name

11a-methyl-1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

SMILES

CC12CCC3C(=CCC4=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	splash10-000i-0090000000-63465754c936276427dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-d76d89b0b8209dfdda5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-4ce821cc6385af24dfc6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-1890000000-66b89804c7904f206199
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fbc-0190000000-3b941d8f6bc3425be97c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052b-0910000000-0dce95f46dfafc6943e4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.91231	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.27031	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.36345	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties