PubChemLite - Schembl4122455 (C35H27Cl2N3O3)

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=C(C=C6)OC7=CC=C(C=C7)Cl)Cl

InChI

InChI=1S/C35H27Cl2N3O3/c36-24-9-11-26(12-10-24)43-27-13-14-28(29(37)20-27)31-16-6-21-18-22(7-15-30(21)38-31)34-39-32-19-23(35(41)42)8-17-33(32)40(34)25-4-2-1-3-5-25/h6-20,25H,1-5H2,(H,41,42)

InChIKey

OJHJAXYNKBFYTA-UHFFFAOYSA-N

Compound name

2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]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]+	608.15022	243.9
[M+Na]+	630.13216	251.1
[M-H]-	606.13566	254.2
[M+NH4]+	625.17676	245.0
[M+K]+	646.10610	241.5
[M+H-H2O]+	590.14020	228.3
[M+HCOO]-	652.14114	245.4
[M+CH3COO]-	666.15679	247.9
[M+Na-2H]-	628.11761	239.6
[M]+	607.14239	246.5
[M]-	607.14349	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.15022

243.9

[M+Na]+

630.13216

251.1

[M-H]-

606.13566

254.2

[M+NH4]+

625.17676

245.0

[M+K]+

646.10610

241.5

[M+H-H2O]+

590.14020

228.3

[M+HCOO]-

652.14114

245.4

[M+CH3COO]-

666.15679

247.9

[M+Na-2H]-

628.11761

239.6

[M]+

607.14239

246.5

[M]-

607.14349

246.5

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

Schembl4122455

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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