CID 512238

N-(benzimidazol-1-ylmethyl)-1-(dodecoxymethyl)pyridin-1-ium-3-amine

Structural Information

Molecular Formula
C26H39N4O
SMILES
CCCCCCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C26H39N4O/c1-2-3-4-5-6-7-8-9-10-13-19-31-23-29-18-14-15-24(20-29)27-21-30-22-28-25-16-11-12-17-26(25)30/h11-12,14-18,20,22,27H,2-10,13,19,21,23H2,1H3/q+1
InChIKey
HGKWHNREJJTOJX-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(dodecoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.31238 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.31966 211.2
[M+Na]+ 446.30160 214.9
[M-H]- 422.30510 213.4
[M+NH4]+ 441.34620 219.1
[M+K]+ 462.27554 202.0
[M+H-H2O]+ 406.30964 201.3
[M+HCOO]- 468.31058 230.0
[M+CH3COO]- 482.32623 225.2
[M+Na-2H]- 444.28705 215.7
[M]+ 423.31183 216.6
[M]- 423.31293 216.6
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.