PubChemLite - Schembl4125821 (C33H31ClN4O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(C1=CC=C(C=C1)Cl)C(=O)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C33H31ClN4O3/c1-20(2)37(26-13-11-24(34)12-14-26)32(39)28-16-8-21-18-22(9-15-27(21)35-28)31-36-29-19-23(33(40)41)10-17-30(29)38(31)25-6-4-3-5-7-25/h8-20,25H,3-7H2,1-2H3,(H,40,41)

InChIKey

WEGXBUJYLWRHOY-UHFFFAOYSA-N

Compound name

2-[2-[(4-chlorophenyl)-propan-2-ylcarbamoyl]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]+	567.21578	234.3
[M+Na]+	589.19772	238.3
[M-H]-	565.20122	243.7
[M+NH4]+	584.24232	236.8
[M+K]+	605.17166	231.1
[M+H-H2O]+	549.20576	220.8
[M+HCOO]-	611.20670	240.5
[M+CH3COO]-	625.22235	238.8
[M+Na-2H]-	587.18317	230.2
[M]+	566.20795	235.6
[M]-	566.20905	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21578

234.3

[M+Na]+

589.19772

238.3

[M-H]-

565.20122

243.7

[M+NH4]+

584.24232

236.8

[M+K]+

605.17166

231.1

[M+H-H2O]+

549.20576

220.8

[M+HCOO]-

611.20670

240.5

[M+CH3COO]-

625.22235

238.8

[M+Na-2H]-

587.18317

230.2

[M]+

566.20795

235.6

[M]-

566.20905

235.6

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

Schembl4125821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe