PubChemLite - Schembl4134587 (C32H25ClN6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CN(C(=O)NC6=O)C7=C(N=CC=C7)Cl

InChI

InChI=1S/C32H25ClN6O4/c33-28-27(7-4-14-34-28)38-17-22(30(40)37-32(38)43)24-12-8-18-15-19(9-11-23(18)35-24)29-36-25-16-20(31(41)42)10-13-26(25)39(29)21-5-2-1-3-6-21/h4,7-17,21H,1-3,5-6H2,(H,41,42)(H,37,40,43)

InChIKey

NGQUQLTYDCQAQZ-UHFFFAOYSA-N

Compound name

2-[2-[1-(2-chloropyridin-3-yl)-2,4-dioxopyrimidin-5-yl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

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]+	593.16988	239.5
[M+Na]+	615.15182	247.8
[M-H]-	591.15532	247.0
[M+NH4]+	610.19642	235.8
[M+K]+	631.12576	237.0
[M+H-H2O]+	575.15986	223.2
[M+HCOO]-	637.16080	241.6
[M+CH3COO]-	651.17645	242.7
[M+Na-2H]-	613.13727	236.9
[M]+	592.16205	239.4
[M]-	592.16315	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.16988

239.5

[M+Na]+

615.15182

247.8

[M-H]-

591.15532

247.0

[M+NH4]+

610.19642

235.8

[M+K]+

631.12576

237.0

[M+H-H2O]+

575.15986

223.2

[M+HCOO]-

637.16080

241.6

[M+CH3COO]-

651.17645

242.7

[M+Na-2H]-

613.13727

236.9

[M]+

592.16205

239.4

[M]-

592.16315

239.4

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

Schembl4134587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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