PubChemLite - Chembl76832 (C30H27N7O7)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC3=CC=CC(=C3)C(=O)NC(CCC(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N

InChI

InChI=1S/C30H27N7O7/c1-37-23-13-17(6-8-20(23)35-25(37)14-24-33-19-7-5-15(27(31)40)12-22(19)34-24)28(41)32-18-4-2-3-16(11-18)29(42)36-21(30(43)44)9-10-26(38)39/h2-8,11-13,21H,9-10,14H2,1H3,(H2,31,40)(H,32,41)(H,33,34)(H,36,42)(H,38,39)(H,43,44)

InChIKey

JBIDASYEQDZRTN-UHFFFAOYSA-N

Compound name

2-[[3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]benzoyl]amino]pentanedioic 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]+	598.20448	229.8
[M+Na]+	620.18642	231.8
[M-H]-	596.18992	234.9
[M+NH4]+	615.23102	228.5
[M+K]+	636.16036	229.3
[M+H-H2O]+	580.19446	220.4
[M+HCOO]-	642.19540	242.4
[M+CH3COO]-	656.21105	263.4
[M+Na-2H]-	618.17187	236.0
[M]+	597.19665	259.2
[M]-	597.19775	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.20448

229.8

[M+Na]+

620.18642

231.8

[M-H]-

596.18992

234.9

[M+NH4]+

615.23102

228.5

[M+K]+

636.16036

229.3

[M+H-H2O]+

580.19446

220.4

[M+HCOO]-

642.19540

242.4

[M+CH3COO]-

656.21105

263.4

[M+Na-2H]-

618.17187

236.0

[M]+

597.19665

259.2

[M]-

597.19775

259.2

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

Chembl76832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe