PubChemLite - Schembl13904635 (C29H24N4O4)

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=CC=CC=C6[N+](=O)[O-]

InChI

InChI=1S/C29H24N4O4/c34-29(35)20-12-15-27-25(17-20)31-28(32(27)21-6-2-1-3-7-21)19-11-13-23-18(16-19)10-14-24(30-23)22-8-4-5-9-26(22)33(36)37/h4-5,8-17,21H,1-3,6-7H2,(H,34,35)

InChIKey

DGBVWRXAQFNDBP-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-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]+	493.18703	216.1
[M+Na]+	515.16897	219.2
[M-H]-	491.17247	224.8
[M+NH4]+	510.21357	219.1
[M+K]+	531.14291	207.6
[M+H-H2O]+	475.17701	206.4
[M+HCOO]-	537.17795	228.7
[M+CH3COO]-	551.19360	233.5
[M+Na-2H]-	513.15442	218.5
[M]+	492.17920	211.4
[M]-	492.18030	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.18703

216.1

[M+Na]+

515.16897

219.2

[M-H]-

491.17247

224.8

[M+NH4]+

510.21357

219.1

[M+K]+

531.14291

207.6

[M+H-H2O]+

475.17701

206.4

[M+HCOO]-

537.17795

228.7

[M+CH3COO]-

551.19360

233.5

[M+Na-2H]-

513.15442

218.5

[M]+

492.17920

211.4

[M]-

492.18030

211.4

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

Schembl13904635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe