PubChemLite - Senaparib (C24H20F2N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=NC=CC=N2)C(=O)C3=C(C=CC(=C3)CN4C5=C(C(=CC=C5)F)C(=O)NC4=O)F

InChI

InChI=1S/C24H20F2N6O3/c25-17-6-5-15(14-32-19-4-1-3-18(26)20(19)21(33)29-24(32)35)13-16(17)22(34)30-9-11-31(12-10-30)23-27-7-2-8-28-23/h1-8,13H,9-12,14H2,(H,29,33,35)

InChIKey

VBTUJTGLLREMNW-UHFFFAOYSA-N

Compound name

5-fluoro-1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.16378	220.1
[M+Na]+	501.14572	228.6
[M-H]-	477.14922	221.7
[M+NH4]+	496.19032	218.5
[M+K]+	517.11966	217.8
[M+H-H2O]+	461.15376	202.8
[M+HCOO]-	523.15470	226.0
[M+CH3COO]-	537.17035	224.1
[M+Na-2H]-	499.13117	219.4
[M]+	478.15595	214.5
[M]-	478.15705	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.16378

220.1

[M+Na]+

501.14572

228.6

[M-H]-

477.14922

221.7

[M+NH4]+

496.19032

218.5

[M+K]+

517.11966

217.8

[M+H-H2O]+

461.15376

202.8

[M+HCOO]-

523.15470

226.0

[M+CH3COO]-

537.17035

224.1

[M+Na-2H]-

499.13117

219.4

[M]+

478.15595

214.5

[M]-

478.15705

214.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Senaparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe