CID 512228

1h-benzimidazolium, 3-[(dodecyloxy)methyl]-1-[[(3-pyridinylcarbonyl)amino]methyl]-

Structural Information

Molecular Formula
C27H39N4O2
SMILES
CCCCCCCCCCCCOCN1C=[N+](C2=CC=CC=C21)CNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C27H38N4O2/c1-2-3-4-5-6-7-8-9-10-13-19-33-23-31-22-30(25-16-11-12-17-26(25)31)21-29-27(32)24-15-14-18-28-20-24/h11-12,14-18,20,22H,2-10,13,19,21,23H2,1H3/p+1
InChIKey
UGBSHHWHVFYHJJ-UHFFFAOYSA-O
Compound name
N-[[3-(dodecoxymethyl)benzimidazol-1-ium-1-yl]methyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.3073 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.31458 218.7
[M+Na]+ 474.29652 221.7
[M-H]- 450.30002 220.9
[M+NH4]+ 469.34112 225.2
[M+K]+ 490.27046 209.3
[M+H-H2O]+ 434.30456 208.7
[M+HCOO]- 496.30550 236.5
[M+CH3COO]- 510.32115 229.2
[M+Na-2H]- 472.28197 221.7
[M]+ 451.30675 224.4
[M]- 451.30785 224.4
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.