Metabolite Rucaparib M337b metabolite

Name

Rucaparib M337b metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

HCF2D2KJ6Y

CAS number

Not Available

Weight

Average: 337.354
Monoisotopic: 337.12265493

Chemical Formula

C₁₉H₁₆FN₃O₂

InChI Key

YMVVBPRJZOPIAK-UHFFFAOYSA-N

InChI

InChI=1S/C19H16FN3O2/c20-13-7-15-17-14(5-6-22-19(15)25)18(23-16(17)8-13)12-3-1-11(2-4-12)9-21-10-24/h1-4,7-8,10,23H,5-6,9H2,(H,21,24)(H,22,25)

IUPAC Name

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

SMILES

FC1=CC2=C3C(NC(=C3CCNC2=O)C2=CC=C(CNC=O)C=C2)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-03926c8e348135887491
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-55d334f21547ff1a0c59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01w0-0009000000-41535fc30890638697dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-1024b80839d008cc837b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-1094000000-2fdfea612557a5988648
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9001000000-585752c3ff6133fba54a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.37453	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.73254	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.53441	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties