CID 168444970

Ethyl 3-((2-((4-(n-hexoxycarbonylcarbamimidoyl)-n-nitrosoanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoate

Structural Information

Molecular Formula
C34H40N8O6
SMILES
CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)N(CC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N=O
InChI
InChI=1S/C34H40N8O6/c1-4-6-7-10-21-48-34(45)38-32(35)24-12-15-26(16-13-24)42(39-46)23-30-37-27-22-25(14-17-28(27)40(30)3)33(44)41(20-18-31(43)47-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,45)
InChIKey
JPLPQAOOSCQYBH-UHFFFAOYSA-N
Compound name
ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)-N-nitrosoanilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.30707 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.31435 254.1
[M+Na]+ 679.29629 252.8
[M-H]- 655.29979 264.1
[M+NH4]+ 674.34089 252.0
[M+K]+ 695.27023 252.5
[M+H-H2O]+ 639.30433 239.7
[M+HCOO]- 701.30527 275.9
[M+CH3COO]- 715.32092 288.5
[M+Na-2H]- 677.28174 253.9
[M]+ 656.30652 263.6
[M]- 656.30762 263.6
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.