CID 512226

N-[[3-(decoxymethyl)benzimidazol-3-ium-1-yl]methyl]pyridine-3-carboxamide

Structural Information

Molecular Formula
C25H35N4O2
SMILES
CCCCCCCCCCOCN1C=[N+](C2=CC=CC=C21)CNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C25H34N4O2/c1-2-3-4-5-6-7-8-11-17-31-21-29-20-28(23-14-9-10-15-24(23)29)19-27-25(30)22-13-12-16-26-18-22/h9-10,12-16,18,20H,2-8,11,17,19,21H2,1H3/p+1
InChIKey
WBJCWKVHPNXQDK-UHFFFAOYSA-O
Compound name
N-[[3-(decoxymethyl)benzimidazol-1-ium-1-yl]methyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.276 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.28328 209.9
[M+Na]+ 446.26522 213.9
[M-H]- 422.26872 212.5
[M+NH4]+ 441.30982 217.6
[M+K]+ 462.23916 201.8
[M+H-H2O]+ 406.27326 200.3
[M+HCOO]- 468.27420 228.4
[M+CH3COO]- 482.28985 223.4
[M+Na-2H]- 444.25067 213.9
[M]+ 423.27545 214.9
[M]- 423.27655 214.9
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.