PubChemLite - Fluzoparib (C22H16F4N6O2)

Structural Information

Molecular Formula

SMILES

C1CN2C(=NC(=N2)C(F)(F)F)CN1C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F

InChI

InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)

InChIKey

XJGXCBHXFWBOTN-UHFFFAOYSA-N

Compound name

4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

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]+	473.13436	214.3
[M+Na]+	495.11630	225.3
[M-H]-	471.11980	212.9
[M+NH4]+	490.16090	216.7
[M+K]+	511.09024	214.6
[M+H-H2O]+	455.12434	198.3
[M+HCOO]-	517.12528	219.4
[M+CH3COO]-	531.14093	219.3
[M+Na-2H]-	493.10175	214.4
[M]+	472.12653	209.9
[M]-	472.12763	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.13436

214.3

[M+Na]+

495.11630

225.3

[M-H]-

471.11980

212.9

[M+NH4]+

490.16090

216.7

[M+K]+

511.09024

214.6

[M+H-H2O]+

455.12434

198.3

[M+HCOO]-

517.12528

219.4

[M+CH3COO]-

531.14093

219.3

[M+Na-2H]-

493.10175

214.4

[M]+

472.12653

209.9

[M]-

472.12763

209.9

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

Fluzoparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe