Metabolite Rucaparib M337a metabolite

Name

Rucaparib M337a metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 337.354
Monoisotopic: 337.12265493

Chemical Formula

C₁₉H₁₆FN₃O₂

InChI Key

STGZXKHOVCWYRH-UHFFFAOYSA-N

InChI

InChI=1S/C19H16FN3O2/c1-23-7-6-13-16-14(19(23)25)8-12(20)9-15(16)22-17(13)10-2-4-11(5-3-10)18(21)24/h2-5,8-9,22H,6-7H2,1H3,(H2,21,24)

IUPAC Name

4-{6-fluoro-10-methyl-9-oxo-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-2-yl}benzamide

SMILES

CN1CCC2=C(NC3=CC(F)=CC(=C23)C1=O)C1=CC=C(C=C1)C(N)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-83c3f29d8313256cbb21
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0039000000-846461bbd3e201f02ac0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-98240835cc80fdf7e803
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-1095000000-a21c1f1de89617284258
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fkc-0097000000-369f40165bd319670afe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00du-1091000000-6a3366b545454e4e6594

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.89972	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.25772	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.17007	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties