Metabolite 4-hydroxy equilin

Name

4-hydroxy equilin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 272.344
Monoisotopic: 272.141244504

Chemical Formula

C₁₇H₂₀O₃

InChI Key

SIZUPTHETDEYDV-UHFFFAOYSA-N

InChI

InChI=1S/C17H20O3/c18-15-6-5-11-10-2-1-9-7-16(19)17(20)8-14(9)12(10)3-4-13(11)15/h2,7-8,11-13,15,18-20H,1,3-6H2

IUPAC Name

1H,2H,3H,3aH,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7,8-triol

SMILES

OC1CCC2C1CCC1C2=CCC2=C1C=C(O)C(O)=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-66de74e88b2b5430eb40
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-ecf968cb91783e07f218
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-93cfa1fe4697810b8efe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-a88b9c21a75a0adf1a18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-2960000000-0d568edd9fe99a61233f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0573-0590000000-919f160baceeacabbd82

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M-H]-	159.31438	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.67238	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.76552	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties