PubChemLite - Chembl203915 (C31H31N5O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CCCCO)CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C31H31N5O7/c37-16-6-5-15-34-24-8-2-1-7-23(24)32-27(34)18-36-26-10-4-3-9-25(26)35(31(36)43)17-21-11-13-22(14-12-21)30(42)33(19-28(38)39)20-29(40)41/h1-4,7-14,37H,5-6,15-20H2,(H,38,39)(H,40,41)

InChIKey

NFFBEMBZWYZTPS-UHFFFAOYSA-N

Compound name

2-[carboxymethyl-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetic 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]+	586.22963	234.5
[M+Na]+	608.21157	238.9
[M-H]-	584.21507	240.3
[M+NH4]+	603.25617	235.1
[M+K]+	624.18551	234.6
[M+H-H2O]+	568.21961	223.7
[M+HCOO]-	630.22055	248.1
[M+CH3COO]-	644.23620	256.1
[M+Na-2H]-	606.19702	231.4
[M]+	585.22180	242.7
[M]-	585.22290	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.22963

234.5

[M+Na]+

608.21157

238.9

[M-H]-

584.21507

240.3

[M+NH4]+

603.25617

235.1

[M+K]+

624.18551

234.6

[M+H-H2O]+

568.21961

223.7

[M+HCOO]-

630.22055

248.1

[M+CH3COO]-

644.23620

256.1

[M+Na-2H]-

606.19702

231.4

[M]+

585.22180

242.7

[M]-

585.22290

242.7

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

Chembl203915

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe