PubChemLite - Schembl4129912 (C35H28BrN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=CC(=C(N=C5C=C4)C6=CC=CC=C6Br)C7=CC=CC=C7

InChI

InChI=1S/C35H28BrN3O2/c36-29-14-8-7-13-27(29)33-28(22-9-3-1-4-10-22)20-25-19-23(15-17-30(25)37-33)34-38-31-21-24(35(40)41)16-18-32(31)39(34)26-11-5-2-6-12-26/h1,3-4,7-10,13-21,26H,2,5-6,11-12H2,(H,40,41)

InChIKey

RTTRNHBHMSPUBM-UHFFFAOYSA-N

Compound name

2-[2-(2-bromophenyl)-3-phenylquinolin-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]+	602.14378	244.7
[M+Na]+	624.12572	251.4
[M-H]-	600.12922	257.5
[M+NH4]+	619.17032	248.5
[M+K]+	640.09966	237.6
[M+H-H2O]+	584.13376	237.8
[M+HCOO]-	646.13470	253.4
[M+CH3COO]-	660.15035	250.3
[M+Na-2H]-	622.11117	242.1
[M]+	601.13595	258.7
[M]-	601.13705	258.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.14378

244.7

[M+Na]+

624.12572

251.4

[M-H]-

600.12922

257.5

[M+NH4]+

619.17032

248.5

[M+K]+

640.09966

237.6

[M+H-H2O]+

584.13376

237.8

[M+HCOO]-

646.13470

253.4

[M+CH3COO]-

660.15035

250.3

[M+Na-2H]-

622.11117

242.1

[M]+

601.13595

258.7

[M]-

601.13705

258.7

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

Schembl4129912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe