PubChemLite - Chembl78024 (C24H22N6O8)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)C(=O)NC(CC(C(=O)O)C(=O)O)C(=O)O)N=C1CC3=NC4=C(N3)C=C(C=C4)C(=O)N

InChI

InChI=1S/C24H22N6O8/c1-30-17-7-11(21(32)29-16(24(37)38)8-12(22(33)34)23(35)36)3-5-14(17)28-19(30)9-18-26-13-4-2-10(20(25)31)6-15(13)27-18/h2-7,12,16H,8-9H2,1H3,(H2,25,31)(H,26,27)(H,29,32)(H,33,34)(H,35,36)(H,37,38)

InChIKey

VZUGLLAFZGKIJA-UHFFFAOYSA-N

Compound name

3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]propane-1,1,3-tricarboxylic 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]+	523.15718	212.3
[M+Na]+	545.13912	215.3
[M-H]-	521.14262	213.0
[M+NH4]+	540.18372	213.8
[M+K]+	561.11306	214.1
[M+H-H2O]+	505.14716	204.7
[M+HCOO]-	567.14810	222.6
[M+CH3COO]-	581.16375	245.6
[M+Na-2H]-	543.12457	219.2
[M]+	522.14935	215.1
[M]-	522.15045	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.15718

212.3

[M+Na]+

545.13912

215.3

[M-H]-

521.14262

213.0

[M+NH4]+

540.18372

213.8

[M+K]+

561.11306

214.1

[M+H-H2O]+

505.14716

204.7

[M+HCOO]-

567.14810

222.6

[M+CH3COO]-

581.16375

245.6

[M+Na-2H]-

543.12457

219.2

[M]+

522.14935

215.1

[M]-

522.15045

215.1

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

Chembl78024

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe