Metabolite 4-Hydroxyestr-4-en-3,17-dione (M2)

Name

4-Hydroxyestr-4-en-3,17-dione (M2)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 288.387
Monoisotopic: 288.172544633

Chemical Formula

C₁₈H₂₄O₃

InChI Key

BCVWOEMXIUATAJ-ATYZGLLASA-N

InChI

InChI=1S/C18H24O3/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/h10-12,14,21H,2-9H2,1H3/t10-,11-,12-,14+,18+/m1/s1

IUPAC Name

(1S,2R,10R,11S,15S)-6-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-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	splash10-00dr-0090000000-3260fe4e90ea5952cbb3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-dd91d9fee4f1e15d2fe5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1790000000-054c1be7b4a3f5b15983
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-f1924f1778431a6e7792
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000j-1290000000-7814c79a7b2ab82bdb8c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-1900000000-b1cefcfd69721ecc876e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	169.50304	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.89787	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.81041	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties