Metabolite Rucaparib M324 metabolite

Name

Rucaparib M324 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

V2GJ2XVK6G

CAS number

Not Available

Weight

Average: 324.311
Monoisotopic: 324.09102045

Chemical Formula

C₁₈H₁₃FN₂O₃

InChI Key

KNTCUVWNFYUDDX-UHFFFAOYSA-N

InChI

InChI=1S/C18H13FN2O3/c19-11-7-13-15-12(5-6-20-17(13)22)16(21-14(15)8-11)9-1-3-10(4-2-9)18(23)24/h1-4,7-8,21H,5-6H2,(H,20,22)(H,23,24)

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}benzoic acid

SMILES

OC(=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	splash10-056r-0009000000-4e2b5d7b951e2cdb3204
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0049000000-88192dfd5df5f03cd6b1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-0098000000-6edda7da0b2e626ae084
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-a1c6cb0ec40e6ba9cf45
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0089000000-0b1a0cf2b9f55b9b67cc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1191000000-9605c3fe70e85f375665

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.89519	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.25319	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.70613	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties