PubChemLite - Chembl206487 (C33H30N2O3)

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=CC=C5)C6=CC=CC=C6

InChI

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

InChIKey

DUKNAMNPLJHTBE-UHFFFAOYSA-N

Compound name

2-(4-benzhydryloxyphenyl)-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]+	503.23293	222.2
[M+Na]+	525.21487	224.7
[M-H]-	501.21837	233.3
[M+NH4]+	520.25947	225.6
[M+K]+	541.18881	216.9
[M+H-H2O]+	485.22291	208.2
[M+HCOO]-	547.22385	234.9
[M+CH3COO]-	561.23950	227.4
[M+Na-2H]-	523.20032	219.4
[M]+	502.22510	218.4
[M]-	502.22620	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.23293

222.2

[M+Na]+

525.21487

224.7

[M-H]-

501.21837

233.3

[M+NH4]+

520.25947

225.6

[M+K]+

541.18881

216.9

[M+H-H2O]+

485.22291

208.2

[M+HCOO]-

547.22385

234.9

[M+CH3COO]-

561.23950

227.4

[M+Na-2H]-

523.20032

219.4

[M]+

502.22510

218.4

[M]-

502.22620

218.4

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

Chembl206487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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