Metabolite Rucaparib M309 metabolite

Name

Rucaparib M309 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

4K3MM9XEJ2

CAS number

Not Available

Weight

Average: 309.344
Monoisotopic: 309.12774031

Chemical Formula

C₁₈H₁₆FN₃O

InChI Key

WJBQAAFBYRWCMC-UHFFFAOYSA-N

InChI

InChI=1S/C18H16FN3O/c19-12-7-14-16-13(5-6-21-18(14)23)17(22-15(16)8-12)11-3-1-10(9-20)2-4-11/h1-4,7-8,22H,5-6,9,20H2,(H,21,23)

IUPAC Name

2-[4-(aminomethyl)phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

SMILES

NCC1=CC=C(C=C1)C1=C2CCNC(=O)C3=C2C(N1)=CC(F)=C3

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-0e0e74dd90d9207ed31b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0039000000-378f17957381d7d914d9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1069000000-471b1afafbd6ad631f03
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0039000000-e40fed199de2e7ee238b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0091000000-dad93d7daecc3518bc32
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2390000000-2529dc64d01a30c2ef4d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.6869	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.08432	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.04393	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties