PubChemLite - Chembl211507 (C33H28Cl2N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=C(C=CC(=C5)Cl)C6=CC=C(C=C6)Cl

InChI

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

InChIKey

CRRUDWMTYYAPJT-UHFFFAOYSA-N

Compound name

2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]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	237.4
[M+Na]+	593.13692	244.2
[M-H]-	569.14042	248.3
[M+NH4]+	588.18152	240.7
[M+K]+	609.11086	234.7
[M+H-H2O]+	553.14496	223.7
[M+HCOO]-	615.14590	241.7
[M+CH3COO]-	629.16155	242.5
[M+Na-2H]-	591.12237	232.2
[M]+	570.14715	240.1
[M]-	570.14825	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15498

237.4

[M+Na]+

593.13692

244.2

[M-H]-

569.14042

248.3

[M+NH4]+

588.18152

240.7

[M+K]+

609.11086

234.7

[M+H-H2O]+

553.14496

223.7

[M+HCOO]-

615.14590

241.7

[M+CH3COO]-

629.16155

242.5

[M+Na-2H]-

591.12237

232.2

[M]+

570.14715

240.1

[M]-

570.14825

240.1

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

Chembl211507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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