CID 512227

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

Structural Information

Molecular Formula
C26H37N4O2
SMILES
CCCCCCCCCCCOCN1C=[N+](C2=CC=CC=C21)CNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C26H36N4O2/c1-2-3-4-5-6-7-8-9-12-18-32-22-30-21-29(24-15-10-11-16-25(24)30)20-28-26(31)23-14-13-17-27-19-23/h10-11,13-17,19,21H,2-9,12,18,20,22H2,1H3/p+1
InChIKey
NSEDEUZHPVULGW-UHFFFAOYSA-O
Compound name
N-[[3-(undecoxymethyl)benzimidazol-1-ium-1-yl]methyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.29166 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.29894 214.3
[M+Na]+ 460.28088 217.8
[M-H]- 436.28438 216.7
[M+NH4]+ 455.32548 221.4
[M+K]+ 476.25482 205.6
[M+H-H2O]+ 420.28892 204.5
[M+HCOO]- 482.28986 232.5
[M+CH3COO]- 496.30551 226.3
[M+Na-2H]- 458.26633 217.8
[M]+ 437.29111 219.7
[M]- 437.29221 219.7
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.