PubChemLite - Chembl377598 (C33H30N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C33H30N2O3/c36-33(37)25-17-20-31-30(21-25)34-32(35(31)27-12-5-2-6-13-27)24-15-18-28(19-16-24)38-22-26-11-7-8-14-29(26)23-9-3-1-4-10-23/h1,3-4,7-11,14-21,27H,2,5-6,12-13,22H2,(H,36,37)

InChIKey

MRHFHIDNFDSPHF-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-[(2-phenylphenyl)methoxy]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]+	503.23293	224.1
[M+Na]+	525.21487	227.8
[M-H]-	501.21837	235.4
[M+NH4]+	520.25947	227.8
[M+K]+	541.18881	219.5
[M+H-H2O]+	485.22291	209.9
[M+HCOO]-	547.22385	237.7
[M+CH3COO]-	561.23950	229.6
[M+Na-2H]-	523.20032	221.4
[M]+	502.22510	221.2
[M]-	502.22620	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.23293

224.1

[M+Na]+

525.21487

227.8

[M-H]-

501.21837

235.4

[M+NH4]+

520.25947

227.8

[M+K]+

541.18881

219.5

[M+H-H2O]+

485.22291

209.9

[M+HCOO]-

547.22385

237.7

[M+CH3COO]-

561.23950

229.6

[M+Na-2H]-

523.20032

221.4

[M]+

502.22510

221.2

[M]-

502.22620

221.2

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

Chembl377598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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