CID 512223

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

Structural Information

Molecular Formula
C22H29N4O2
SMILES
CCCCCCCOCN1C=[N+](C2=CC=CC=C21)CNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C22H28N4O2/c1-2-3-4-5-8-14-28-18-26-17-25(20-11-6-7-12-21(20)26)16-24-22(27)19-10-9-13-23-15-19/h6-7,9-13,15,17H,2-5,8,14,16,18H2,1H3/p+1
InChIKey
KYNRIDMKGBXHOU-UHFFFAOYSA-O
Compound name
N-[[3-(heptoxymethyl)benzimidazol-1-ium-1-yl]methyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.22906 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.23634 196.5
[M+Na]+ 404.21828 201.9
[M-H]- 380.22178 199.7
[M+NH4]+ 399.26288 206.0
[M+K]+ 420.19222 190.5
[M+H-H2O]+ 364.22632 187.6
[M+HCOO]- 426.22726 216.1
[M+CH3COO]- 440.24291 214.7
[M+Na-2H]- 402.20373 202.1
[M]+ 381.22851 200.6
[M]- 381.22961 200.6
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.