Metabolite Rucaparib M337c metabolite

Name

Rucaparib M337c 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

NTDWECJBBNZPMD-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

CN1C2=CC(F)=CC3=C2C(CCNC3=O)=C1C1=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-0009000000-09ea87caf54724b2b793
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-6accf23eb7f77155f81e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-352f50095274f6075ac6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-1049000000-d7ef8a2c58b9d6bc49c8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0059000000-1c815fdf09c877326a02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2092000000-4198926cf73568075015

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.54788	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.90588	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.14328	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties