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]+ 441.22850 210.9
[M+Na]+ 463.21044 216.7
[M-H]- 439.21394 220.0
[M+NH4]+ 458.25504 219.5
[M+K]+ 479.18438 210.8
[M+H-H2O]+ 423.21848 199.2
[M+HCOO]- 485.21942 231.8
[M+CH3COO]- 499.23507 239.3
[M+Na-2H]- 461.19589 210.2
[M]+ 440.22067 214.1
[M]- 440.22177 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.