PubChemLite - Chembl379241 (C32H28N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OC5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C32H28N2O3/c35-32(36)24-17-20-29-28(21-24)33-31(34(29)25-11-5-2-6-12-25)23-15-18-26(19-16-23)37-30-14-8-7-13-27(30)22-9-3-1-4-10-22/h1,3-4,7-10,13-21,25H,2,5-6,11-12H2,(H,35,36)

InChIKey

XWBMOABRLCSNSB-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(2-phenylphenoxy)phenyl]benzimidazole-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]+	489.21728	219.9
[M+Na]+	511.19922	224.2
[M-H]-	487.20272	231.5
[M+NH4]+	506.24382	224.3
[M+K]+	527.17316	216.0
[M+H-H2O]+	471.20726	205.9
[M+HCOO]-	533.20820	234.0
[M+CH3COO]-	547.22385	225.9
[M+Na-2H]-	509.18467	217.8
[M]+	488.20945	216.8
[M]-	488.21055	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21728

219.9

[M+Na]+

511.19922

224.2

[M-H]-

487.20272

231.5

[M+NH4]+

506.24382

224.3

[M+K]+

527.17316

216.0

[M+H-H2O]+

471.20726

205.9

[M+HCOO]-

533.20820

234.0

[M+CH3COO]-

547.22385

225.9

[M+Na-2H]-

509.18467

217.8

[M]+

488.20945

216.8

[M]-

488.21055

216.8

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

Chembl379241

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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