CID 171928

Einecs 267-452-0

Structural Information

Molecular Formula
C52H101N4O
SMILES
CCCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C52H101N4O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-51-54-46-49-56(51,3)50-48-55(47-42-45-53)52(57)44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-44,46-50H2,1-3H3/q+1
InChIKey
PAGKNGJXSDHBBE-UHFFFAOYSA-N
Compound name
N-(2-cyanoethyl)-N-[2-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.79755 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.80483 321.0
[M+Na]+ 820.78677 331.3
[M-H]- 796.79027 306.8
[M+NH4]+ 815.83137 324.2
[M+K]+ 836.76071 331.5
[M+H-H2O]+ 780.79481 317.7
[M+HCOO]- 842.79575 326.5
[M+CH3COO]- 856.81140 302.8
[M+Na-2H]- 818.77222 302.6
[M]+ 797.79700 318.6
[M]- 797.79810 318.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.