PubChemLite - Chembl373930 (C34H29ClN2O5)

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)C(=O)O

InChI

InChI=1S/C34H29ClN2O5/c35-26-13-16-29(21-6-8-23(9-7-21)33(38)39)25(18-26)20-42-28-14-10-22(11-15-28)32-36-30-19-24(34(40)41)12-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)(H,40,41)

InChIKey

KCQLAJFCUNNGOR-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-carboxyphenyl)-5-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]+	581.18378	237.6
[M+Na]+	603.16572	242.2
[M-H]-	579.16922	248.4
[M+NH4]+	598.21032	238.8
[M+K]+	619.13966	234.6
[M+H-H2O]+	563.17376	224.4
[M+HCOO]-	625.17470	244.6
[M+CH3COO]-	639.19035	242.2
[M+Na-2H]-	601.15117	232.3
[M]+	580.17595	238.8
[M]-	580.17705	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.18378

237.6

[M+Na]+

603.16572

242.2

[M-H]-

579.16922

248.4

[M+NH4]+

598.21032

238.8

[M+K]+

619.13966

234.6

[M+H-H2O]+

563.17376

224.4

[M+HCOO]-

625.17470

244.6

[M+CH3COO]-

639.19035

242.2

[M+Na-2H]-

601.15117

232.3

[M]+

580.17595

238.8

[M]-

580.17705

238.8

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

Chembl373930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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