Metabolite 4-Hydroxyestran-3,17-dione (M1)

Name

4-Hydroxyestran-3,17-dione (M1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 290.403
Monoisotopic: 290.188194697

Chemical Formula

C₁₈H₂₆O₃

InChI Key

ZOBIOQWKQGJCMP-QTFJDFRRSA-N

InChI

InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-14,17,21H,2-9H2,1H3/t10-,11-,12-,13?,14+,17?,18+/m1/s1

IUPAC Name

(1S,2R,10R,11S,15S)-6-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)C3CC[C@@]21[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0090000000-d70c0e1ae595b097de43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-a60a449671c317205e3d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-32924e5f6472d20542c9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0390000000-1c2177a4c20d1c1da211
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-cfea3cbea247cb95ec81
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-1900000000-59ea0d9f6b55b54f7814

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.95755	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.2924	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.43571	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties