PubChemLite - Schembl4130967 (C30H36N4O2)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)CC1=NC2=C(C=C1)C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O

InChI

InChI=1S/C30H36N4O2/c1-3-16-33(17-4-2)20-24-13-10-21-18-22(11-14-26(21)31-24)29-32-27-19-23(30(35)36)12-15-28(27)34(29)25-8-6-5-7-9-25/h10-15,18-19,25H,3-9,16-17,20H2,1-2H3,(H,35,36)

InChIKey

RWSGBQDPRUWNIZ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[(dipropylamino)methyl]quinolin-6-yl]benzimidazole-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]+	485.29108	222.3
[M+Na]+	507.27302	225.8
[M-H]-	483.27652	228.5
[M+NH4]+	502.31762	228.1
[M+K]+	523.24696	218.5
[M+H-H2O]+	467.28106	209.2
[M+HCOO]-	529.28200	234.7
[M+CH3COO]-	543.29765	227.7
[M+Na-2H]-	505.25847	220.0
[M]+	484.28325	222.7
[M]-	484.28435	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.29108

222.3

[M+Na]+

507.27302

225.8

[M-H]-

483.27652

228.5

[M+NH4]+

502.31762

228.1

[M+K]+

523.24696

218.5

[M+H-H2O]+

467.28106

209.2

[M+HCOO]-

529.28200

234.7

[M+CH3COO]-

543.29765

227.7

[M+Na-2H]-

505.25847

220.0

[M]+

484.28325

222.7

[M]-

484.28435

222.7

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

Schembl4130967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe