PubChemLite - Chembl426850 (C33H28Cl2N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OC(C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H28Cl2N2O3/c34-25-13-6-21(7-14-25)31(22-8-15-26(35)16-9-22)40-28-17-10-23(11-18-28)32-36-29-20-24(33(38)39)12-19-30(29)37(32)27-4-2-1-3-5-27/h6-20,27,31H,1-5H2,(H,38,39)

InChIKey

WNSMZMHDKIJOKD-UHFFFAOYSA-N

Compound name

2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-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]+	571.15498	234.8
[M+Na]+	593.13692	240.3
[M-H]-	569.14042	245.4
[M+NH4]+	588.18152	237.8
[M+K]+	609.11086	231.4
[M+H-H2O]+	553.14496	221.3
[M+HCOO]-	615.14590	238.2
[M+CH3COO]-	629.16155	239.6
[M+Na-2H]-	591.12237	229.6
[M]+	570.14715	236.7
[M]-	570.14825	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15498

234.8

[M+Na]+

593.13692

240.3

[M-H]-

569.14042

245.4

[M+NH4]+

588.18152

237.8

[M+K]+

609.11086

231.4

[M+H-H2O]+

553.14496

221.3

[M+HCOO]-

615.14590

238.2

[M+CH3COO]-

629.16155

239.6

[M+Na-2H]-

591.12237

229.6

[M]+

570.14715

236.7

[M]-

570.14825

236.7

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

Chembl426850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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