CID 512237

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

Structural Information

Molecular Formula
C25H37N4O
SMILES
CCCCCCCCCCCOC[N+]1=CC=CC(=C1)NCN2C=NC3=CC=CC=C32
InChI
InChI=1S/C25H37N4O/c1-2-3-4-5-6-7-8-9-12-18-30-22-28-17-13-14-23(19-28)26-20-29-21-27-24-15-10-11-16-25(24)29/h10-11,13-17,19,21,26H,2-9,12,18,20,22H2,1H3/q+1
InChIKey
YFKGFMYMVWSSKB-UHFFFAOYSA-N
Compound name
N-(benzimidazol-1-ylmethyl)-1-(undecoxymethyl)pyridin-1-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.29672 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.30400 206.8
[M+Na]+ 432.28594 211.0
[M-H]- 408.28944 209.2
[M+NH4]+ 427.33054 215.3
[M+K]+ 448.25988 198.3
[M+H-H2O]+ 392.29398 197.1
[M+HCOO]- 454.29492 226.0
[M+CH3COO]- 468.31057 222.3
[M+Na-2H]- 430.27139 211.8
[M]+ 409.29617 211.9
[M]- 409.29727 211.9
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.