PubChemLite - Chembl380976 (C32H33N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C32H33N5O6/c1-20(2)15-16-35-25-8-4-3-7-23(25)33-28(35)19-37-27-10-6-5-9-26(27)36(32(37)43)18-21-11-13-22(14-12-21)30(40)34-24(31(41)42)17-29(38)39/h3-14,20,24H,15-19H2,1-2H3,(H,34,40)(H,38,39)(H,41,42)/t24-/m0/s1

InChIKey

CWDBBPSVVKPGIM-DEOSSOPVSA-N

Compound name

(2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic 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]+	584.25038	236.8
[M+Na]+	606.23232	240.8
[M-H]-	582.23582	242.5
[M+NH4]+	601.27692	237.5
[M+K]+	622.20626	236.1
[M+H-H2O]+	566.24036	226.3
[M+HCOO]-	628.24130	249.0
[M+CH3COO]-	642.25695	257.5
[M+Na-2H]-	604.21777	231.9
[M]+	583.24255	243.5
[M]-	583.24365	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25038

236.8

[M+Na]+

606.23232

240.8

[M-H]-

582.23582

242.5

[M+NH4]+

601.27692

237.5

[M+K]+

622.20626

236.1

[M+H-H2O]+

566.24036

226.3

[M+HCOO]-

628.24130

249.0

[M+CH3COO]-

642.25695

257.5

[M+Na-2H]-

604.21777

231.9

[M]+

583.24255

243.5

[M]-

583.24365

243.5

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

Chembl380976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe