PubChemLite - Schembl4118222 (C36H32N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)N=C2C7=CC=C(C=C7)C

InChI

InChI=1S/C36H32N4O2/c1-22-8-12-24(13-9-22)33-34(25-14-10-23(2)11-15-25)38-30-20-26(16-18-29(30)37-33)35-39-31-21-27(36(41)42)17-19-32(31)40(35)28-6-4-3-5-7-28/h8-21,28H,3-7H2,1-2H3,(H,41,42)

InChIKey

ORUNKUHOZMXQOA-UHFFFAOYSA-N

Compound name

2-[2,3-bis(4-methylphenyl)quinoxalin-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]+	553.25978	240.8
[M+Na]+	575.24172	246.6
[M-H]-	551.24522	250.9
[M+NH4]+	570.28632	241.0
[M+K]+	591.21566	236.1
[M+H-H2O]+	535.24976	224.4
[M+HCOO]-	597.25070	249.5
[M+CH3COO]-	611.26635	244.6
[M+Na-2H]-	573.22717	236.6
[M]+	552.25195	238.0
[M]-	552.25305	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.25978

240.8

[M+Na]+

575.24172

246.6

[M-H]-

551.24522

250.9

[M+NH4]+

570.28632

241.0

[M+K]+

591.21566

236.1

[M+H-H2O]+

535.24976

224.4

[M+HCOO]-

597.25070

249.5

[M+CH3COO]-

611.26635

244.6

[M+Na-2H]-

573.22717

236.6

[M]+

552.25195

238.0

[M]-

552.25305

238.0

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

Schembl4118222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe