PubChemLite - 3-[[2-[[4-[(z)-n'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid (C32H37N7O5)

Structural Information

Molecular Formula

SMILES

CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)O)C4=CC=CC=N4)\N

InChI

InChI=1S/C32H37N7O5/c1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27/h6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43)

InChIKey

UGEWTLXHMYKLCO-UHFFFAOYSA-N

Compound name

3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]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]+	600.29292	242.5
[M+Na]+	622.27486	242.6
[M-H]-	598.27836	249.8
[M+NH4]+	617.31946	241.8
[M+K]+	638.24880	239.6
[M+H-H2O]+	582.28290	229.1
[M+HCOO]-	644.28384	261.2
[M+CH3COO]-	658.29949	272.2
[M+Na-2H]-	620.26031	241.0
[M]+	599.28509	247.7
[M]-	599.28619	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.29292

242.5

[M+Na]+

622.27486

242.6

[M-H]-

598.27836

249.8

[M+NH4]+

617.31946

241.8

[M+K]+

638.24880

239.6

[M+H-H2O]+

582.28290

229.1

[M+HCOO]-

644.28384

261.2

[M+CH3COO]-

658.29949

272.2

[M+Na-2H]-

620.26031

241.0

[M]+

599.28509

247.7

[M]-

599.28619

247.7

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

3-[[2-[[4-[(z)-n'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe