PubChemLite - Schembl4125468 (C29H24BrN3O3)

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=C(C=CC(=C6)Br)O

InChI

InChI=1S/C29H24BrN3O3/c30-20-9-13-27(34)22(16-20)24-11-6-17-14-18(7-10-23(17)31-24)28-32-25-15-19(29(35)36)8-12-26(25)33(28)21-4-2-1-3-5-21/h6-16,21,34H,1-5H2,(H,35,36)

InChIKey

VSVCSBJWCICMBW-UHFFFAOYSA-N

Compound name

2-[2-(5-bromo-2-hydroxyphenyl)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]+	542.10738	226.0
[M+Na]+	564.08932	234.3
[M-H]-	540.09282	236.1
[M+NH4]+	559.13392	232.6
[M+K]+	580.06326	220.9
[M+H-H2O]+	524.09736	221.2
[M+HCOO]-	586.09830	235.0
[M+CH3COO]-	600.11395	233.2
[M+Na-2H]-	562.07477	224.9
[M]+	541.09955	241.5
[M]-	541.10065	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.10738

226.0

[M+Na]+

564.08932

234.3

[M-H]-

540.09282

236.1

[M+NH4]+

559.13392

232.6

[M+K]+

580.06326

220.9

[M+H-H2O]+

524.09736

221.2

[M+HCOO]-

586.09830

235.0

[M+CH3COO]-

600.11395

233.2

[M+Na-2H]-

562.07477

224.9

[M]+

541.09955

241.5

[M]-

541.10065

241.5

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

Schembl4125468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe