PubChemLite - Schembl4131196 (C30H26N4O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)[N+](=O)[O-])O)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C30H26N4O5/c1-17-13-22(28(35)27(14-17)34(38)39)24-11-7-18-15-19(8-10-23(18)31-24)29-32-25-16-20(30(36)37)9-12-26(25)33(29)21-5-3-2-4-6-21/h7-16,21,35H,2-6H2,1H3,(H,36,37)

InChIKey

ZXDUQRNVHARYLQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-hydroxy-5-methyl-3-nitrophenyl)quinolin-6-yl]benzimidazole-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]+	523.19758	224.0
[M+Na]+	545.17952	227.5
[M-H]-	521.18302	232.2
[M+NH4]+	540.22412	225.6
[M+K]+	561.15346	216.2
[M+H-H2O]+	505.18756	214.9
[M+HCOO]-	567.18850	234.9
[M+CH3COO]-	581.20415	238.9
[M+Na-2H]-	543.16497	224.8
[M]+	522.18975	220.3
[M]-	522.19085	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19758

224.0

[M+Na]+

545.17952

227.5

[M-H]-

521.18302

232.2

[M+NH4]+

540.22412

225.6

[M+K]+

561.15346

216.2

[M+H-H2O]+

505.18756

214.9

[M+HCOO]-

567.18850

234.9

[M+CH3COO]-

581.20415

238.9

[M+Na-2H]-

543.16497

224.8

[M]+

522.18975

220.3

[M]-

522.19085

220.3

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

Schembl4131196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe