Metabolite Rucaparib M323 metabolite

Name

Rucaparib M323 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 323.327
Monoisotopic: 323.107004866

Chemical Formula

C₁₈H₁₄FN₃O₂

InChI Key

XYEFENMQHCHCFT-UHFFFAOYSA-N

InChI

InChI=1S/C18H14FN3O2/c19-11-7-13-15-12(5-6-21-18(13)24)16(22-14(15)8-11)9-1-3-10(4-2-9)17(20)23/h1-4,7-8,22H,5-6H2,(H2,20,23)(H,21,24)

IUPAC Name

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

SMILES

NC(=O)C1=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	splash10-0a4i-0009000000-5b1dd27181e0509d83c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0009000000-498bf6159de5ffec2b94
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-3089000000-3d8186b41bd3567728d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-31074c9783a68e9970d4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-6092000000-d3d8bce24057e735e740
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0198000000-2ff8e01fc7c16864e96e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.53593	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.93501	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.56017	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties