Metabolite 6beta-estrone

Name

6beta-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

HTORTGVWUGQTHQ-UHOVARLQSA-N

InChI

InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1

IUPAC Name

(3aS,3bR,5R,9bS,11aS)-5,7-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]3[C@@H](C[C@@H](O)C4=C3C=CC(O)=C4)[C@@H]1CCC2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0090000000-850a0729e20a16517416
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-972a1fdff7c69d9b7b55
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-1490000000-d3a5a71435896e2e86f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-781ce4f1484cc15ba62b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0691-0900000000-76391220d3c98dce1c4f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zg0-0090000000-113d94635fa92f7c6fa6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.4890363	predicted	DarkChem Lite v0.1.0
[M-H]-	177.28162	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.2436363	predicted	DarkChem Lite v0.1.0
[M+H]+	179.6396	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.3016363	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.4655	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties