PubChemLite - Venadaparib (C23H23FN4O2)

Structural Information

Molecular Formula

SMILES

C1CC1NCC2CN(C2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F

InChI

InChI=1S/C23H23FN4O2/c24-20-8-5-14(10-21-17-3-1-2-4-18(17)22(29)27-26-21)9-19(20)23(30)28-12-15(13-28)11-25-16-6-7-16/h1-5,8-9,15-16,25H,6-7,10-13H2,(H,27,29)

InChIKey

YNBQAYKYNYRCCA-UHFFFAOYSA-N

Compound name

4-[[3-[3-[(cyclopropylamino)methyl]azetidine-1-carbonyl]-4-fluorophenyl]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]+	407.18778	200.9
[M+Na]+	429.16972	208.0
[M-H]-	405.17322	206.9
[M+NH4]+	424.21432	196.9
[M+K]+	445.14366	202.4
[M+H-H2O]+	389.17776	183.3
[M+HCOO]-	451.17870	214.8
[M+CH3COO]-	465.19435	207.0
[M+Na-2H]-	427.15517	201.1
[M]+	406.17995	208.2
[M]-	406.18105	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18778

200.9

[M+Na]+

429.16972

208.0

[M-H]-

405.17322

206.9

[M+NH4]+

424.21432

196.9

[M+K]+

445.14366

202.4

[M+H-H2O]+

389.17776

183.3

[M+HCOO]-

451.17870

214.8

[M+CH3COO]-

465.19435

207.0

[M+Na-2H]-

427.15517

201.1

[M]+

406.17995

208.2

[M]-

406.18105

208.2

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

Venadaparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe