CID 213023

Ethyl 3-[[2-[[4-(n'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

Structural Information

Molecular Formula
C34H41N7O5
SMILES
CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
InChI
InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey
KSGXQBZTULBEEQ-UHFFFAOYSA-N
Compound name
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4127
References

4026
Patents

627.3169 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.32418 252.0
[M+Na]+ 650.30612 251.8
[M-H]- 626.30962 260.2
[M+NH4]+ 645.35072 250.9
[M+K]+ 666.28006 249.0
[M+H-H2O]+ 610.31416 237.9
[M+HCOO]- 672.31510 271.5
[M+CH3COO]- 686.33075 278.9
[M+Na-2H]- 648.29157 249.9
[M]+ 627.31635 259.5
[M]- 627.31745 259.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.