PubChemLite - Chembl382205 (C28H28N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5C(=O)O

InChI

InChI=1S/C28H28N4O3/c1-19(2)15-16-30-23-12-6-5-11-22(23)29-26(30)18-32-25-14-8-7-13-24(25)31(28(32)35)17-20-9-3-4-10-21(20)27(33)34/h3-14,19H,15-18H2,1-2H3,(H,33,34)

InChIKey

JDGHYRMGWWQEDW-UHFFFAOYSA-N

Compound name

2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic 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]+	469.22344	216.7
[M+Na]+	491.20538	226.1
[M-H]-	467.20888	223.7
[M+NH4]+	486.24998	224.1
[M+K]+	507.17932	218.3
[M+H-H2O]+	451.21342	205.5
[M+HCOO]-	513.21436	232.8
[M+CH3COO]-	527.23001	224.7
[M+Na-2H]-	489.19083	214.2
[M]+	468.21561	223.5
[M]-	468.21671	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22344

216.7

[M+Na]+

491.20538

226.1

[M-H]-

467.20888

223.7

[M+NH4]+

486.24998

224.1

[M+K]+

507.17932

218.3

[M+H-H2O]+

451.21342

205.5

[M+HCOO]-

513.21436

232.8

[M+CH3COO]-

527.23001

224.7

[M+Na-2H]-

489.19083

214.2

[M]+

468.21561

223.5

[M]-

468.21671

223.5

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

Chembl382205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe