PubChemLite - Schembl4119412 (C30H26BrN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=CC=C6Br

InChI

InChI=1S/C30H26BrN3O2/c1-18-15-26(22-9-5-6-10-24(22)31)32-25-13-11-19(16-23(18)25)29-33-27-17-20(30(35)36)12-14-28(27)34(29)21-7-3-2-4-8-21/h5-6,9-17,21H,2-4,7-8H2,1H3,(H,35,36)

InChIKey

XEYQUIPUALFFPU-UHFFFAOYSA-N

Compound name

2-[2-(2-bromophenyl)-4-methylquinolin-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]+	540.12813	229.1
[M+Na]+	562.11007	237.7
[M-H]-	538.11357	240.0
[M+NH4]+	557.15467	236.4
[M+K]+	578.08401	223.9
[M+H-H2O]+	522.11811	223.8
[M+HCOO]-	584.11905	238.9
[M+CH3COO]-	598.13470	236.6
[M+Na-2H]-	560.09552	227.4
[M]+	539.12030	245.0
[M]-	539.12140	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.12813

229.1

[M+Na]+

562.11007

237.7

[M-H]-

538.11357

240.0

[M+NH4]+

557.15467

236.4

[M+K]+

578.08401

223.9

[M+H-H2O]+

522.11811

223.8

[M+HCOO]-

584.11905

238.9

[M+CH3COO]-

598.13470

236.6

[M+Na-2H]-

560.09552

227.4

[M]+

539.12030

245.0

[M]-

539.12140

245.0

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

Schembl4119412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe