CID 4915547

Ethyl 1-benzyl-2-[4-(n-isopropylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate

Structural Information

Molecular Formula
C27H28N4O2
SMILES
CCOC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=C(C=C3)C(=NC(C)C)N)CC4=CC=CC=C4
InChI
InChI=1S/C27H28N4O2/c1-4-33-27(32)22-14-15-24-23(16-22)30-26(31(24)17-19-8-6-5-7-9-19)21-12-10-20(11-13-21)25(28)29-18(2)3/h5-16,18H,4,17H2,1-3H3,(H2,28,29)
InChIKey
TXFKNBRFOSJDLI-UHFFFAOYSA-N
Compound name
ethyl 1-benzyl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]benzimidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.22122 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.228496 210.9
[M+Na]+ 463.210438 216.7
[M-H]- 439.213944 220.0
[M+NH4]+ 458.255043 219.5
[M+K]+ 479.184378 210.8
[M+H-H2O]+ 423.218480 199.2
[M+HCOO]- 485.219421 231.8
[M+CH3COO]- 499.235071 239.3
[M+Na-2H]- 461.195886 210.2
[M]+ 440.22067142 214.1
[M]- 440.22176858 214.1
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.