Nesuparib (C23H24N6O)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C3=C(C=C(C=C3)CN4CCN(CC4)C5=NC=C(C=C5)C#N)NC2=O)NC1

InChI

InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)

InChIKey

GRPXLKXGJAGYSD-UHFFFAOYSA-N

Compound name

6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

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]+	401.208446	196.3
[M+Na]+	423.190388	203.4
[M-H]-	399.193894	193.8
[M+NH4]+	418.234993	198.5
[M+K]+	439.164328	190.3
[M+H-H2O]+	383.198430	176.2
[M+HCOO]-	445.199371	198.4
[M+CH3COO]-	459.215021	199.1
[M+Na-2H]-	421.175836	197.5
[M]+	400.20062142	182.3
[M]-	400.20171858	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.208446

196.3

[M+Na]+

423.190388

203.4

[M-H]-

399.193894

193.8

[M+NH4]+

418.234993

198.5

[M+K]+

439.164328

190.3

[M+H-H2O]+

383.198430

176.2

[M+HCOO]-

445.199371

198.4

[M+CH3COO]-

459.215021

199.1

[M+Na-2H]-

421.175836

197.5

[M]+

400.20062142

182.3

[M]-

400.20171858

182.3

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

Nesuparib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe