PubChemLite - Schembl4134033 (C29H25BrN4O2)

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(=C(C=C6)N)Br

InChI

InChI=1S/C29H25BrN4O2/c30-22-15-18(6-10-23(22)31)25-11-7-17-14-19(8-12-24(17)32-25)28-33-26-16-20(29(35)36)9-13-27(26)34(28)21-4-2-1-3-5-21/h6-16,21H,1-5,31H2,(H,35,36)

InChIKey

FUKJFMSFTPUIIK-UHFFFAOYSA-N

Compound name

2-[2-(4-amino-3-bromophenyl)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]+	541.12338	226.0
[M+Na]+	563.10532	234.1
[M-H]-	539.10882	236.6
[M+NH4]+	558.14992	232.7
[M+K]+	579.07926	220.1
[M+H-H2O]+	523.11336	220.6
[M+HCOO]-	585.11430	236.6
[M+CH3COO]-	599.12995	233.2
[M+Na-2H]-	561.09077	225.1
[M]+	540.11555	240.5
[M]-	540.11665	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.12338

226.0

[M+Na]+

563.10532

234.1

[M-H]-

539.10882

236.6

[M+NH4]+

558.14992

232.7

[M+K]+

579.07926

220.1

[M+H-H2O]+

523.11336

220.6

[M+HCOO]-

585.11430

236.6

[M+CH3COO]-

599.12995

233.2

[M+Na-2H]-

561.09077

225.1

[M]+

540.11555

240.5

[M]-

540.11665

240.5

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

Schembl4134033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe