PubChemLite - Schembl4130909 (C32H26N4O2)

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=NC7=CC=CC=C67

InChI

InChI=1S/C32H26N4O2/c37-32(38)22-12-15-30-29(19-22)35-31(36(30)23-6-2-1-3-7-23)21-11-13-26-20(18-21)10-14-28(34-26)25-16-17-33-27-9-5-4-8-24(25)27/h4-5,8-19,23H,1-3,6-7H2,(H,37,38)

InChIKey

HDKASMBWNPGDLQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(2-quinolin-4-ylquinolin-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]+	499.21285	222.2
[M+Na]+	521.19479	229.2
[M-H]-	497.19829	230.5
[M+NH4]+	516.23939	225.7
[M+K]+	537.16873	218.9
[M+H-H2O]+	481.20283	206.9
[M+HCOO]-	543.20377	232.4
[M+CH3COO]-	557.21942	227.5
[M+Na-2H]-	519.18024	223.2
[M]+	498.20502	220.2
[M]-	498.20612	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21285

222.2

[M+Na]+

521.19479

229.2

[M-H]-

497.19829

230.5

[M+NH4]+

516.23939

225.7

[M+K]+

537.16873

218.9

[M+H-H2O]+

481.20283

206.9

[M+HCOO]-

543.20377

232.4

[M+CH3COO]-

557.21942

227.5

[M+Na-2H]-

519.18024

223.2

[M]+

498.20502

220.2

[M]-

498.20612

220.2

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

Schembl4130909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe