Metabolite 7alpha-OH-estrone

Name

7alpha-OH-estrone

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

MXXBVPDRVYYYJY-JIHIFKDMSA-N

InChI

InChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-15,17,19-20H,4-7,9H2,1H3/t13-,14+,15-,17?,18+/m1/s1

IUPAC Name

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

SMILES

C[C@]12CC[C@H]3C([C@@H]1CCC2=O)[C@H](O)CC1=C3C=CC(O)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0090000000-14b7a7a98513ccfbe938
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-d840b05a478c08f80a2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05n0-1690000000-ab35a53436b23b7fee58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-96e2ebd02021fdb8d459
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052g-0390000000-7c76e40cba344a649b71
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1910000000-db6a5b64ad2c89414dea

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.8002	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.1582	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.56673	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties