CID 4915546

Ethyl 2-[4-[(z)-n,n'-dipropylcarbamimidoyl]phenyl]-1-propyl-benzimidazole-5-carboxylate

Structural Information

Molecular Formula
C26H34N4O2
SMILES
CCCNC(=NCCC)C1=CC=C(C=C1)C2=NC3=C(N2CCC)C=CC(=C3)C(=O)OCC
InChI
InChI=1S/C26H34N4O2/c1-5-15-27-24(28-16-6-2)19-9-11-20(12-10-19)25-29-22-18-21(26(31)32-8-4)13-14-23(22)30(25)17-7-3/h9-14,18H,5-8,15-17H2,1-4H3,(H,27,28)
InChIKey
NCIUPUACYYHSLA-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]-1-propylbenzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.2682 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27548 212.5
[M+Na]+ 457.25742 218.1
[M-H]- 433.26092 218.5
[M+NH4]+ 452.30202 222.6
[M+K]+ 473.23136 212.4
[M+H-H2O]+ 417.26546 201.4
[M+HCOO]- 479.26640 234.3
[M+CH3COO]- 493.28205 239.4
[M+Na-2H]- 455.24287 212.0
[M]+ 434.26765 219.5
[M]- 434.26875 219.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.