PubChemLite - Chembl312140 (C29H26N6O7)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CC3=CC=C(C=C3)OCC(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N

InChI

InChI=1S/C29H26N6O7/c1-35-23-12-17(28(39)34-22(29(40)41)10-15-2-6-18(7-3-15)42-14-26(36)37)5-9-20(23)33-25(35)13-24-31-19-8-4-16(27(30)38)11-21(19)32-24/h2-9,11-12,22H,10,13-14H2,1H3,(H2,30,38)(H,31,32)(H,34,39)(H,36,37)(H,40,41)

InChIKey

LSOGSGBOAXKJEM-UHFFFAOYSA-N

Compound name

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-[4-(carboxymethoxy)phenyl]propanoic 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]+	571.19358	225.8
[M+Na]+	593.17552	229.3
[M-H]-	569.17902	230.7
[M+NH4]+	588.22012	225.8
[M+K]+	609.14946	226.0
[M+H-H2O]+	553.18356	216.1
[M+HCOO]-	615.18450	238.4
[M+CH3COO]-	629.20015	255.2
[M+Na-2H]-	591.16097	223.2
[M]+	570.18575	230.1
[M]-	570.18685	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.19358

225.8

[M+Na]+

593.17552

229.3

[M-H]-

569.17902

230.7

[M+NH4]+

588.22012

225.8

[M+K]+

609.14946

226.0

[M+H-H2O]+

553.18356

216.1

[M+HCOO]-

615.18450

238.4

[M+CH3COO]-

629.20015

255.2

[M+Na-2H]-

591.16097

223.2

[M]+

570.18575

230.1

[M]-

570.18685

230.1

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

Chembl312140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe