CID 105860

Einecs 267-453-6

Structural Information

Molecular Formula
C48H93N4O
SMILES
CCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H93N4O/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-47-50-42-45-52(47,3)46-44-51(43-38-41-49)48(53)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-40,42-46H2,1-3H3/q+1
InChIKey
WHASYOTWZFNVPE-UHFFFAOYSA-N
Compound name
N-(2-cyanoethyl)-N-[2-(1-methyl-2-nonadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.7349 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.74218 308.9
[M+Na]+ 764.72412 319.9
[M-H]- 740.72762 296.0
[M+NH4]+ 759.76872 312.2
[M+K]+ 780.69806 318.6
[M+H-H2O]+ 724.73216 306.0
[M+HCOO]- 786.73310 315.8
[M+CH3COO]- 800.74875 293.5
[M+Na-2H]- 762.70957 292.0
[M]+ 741.73435 306.6
[M]- 741.73545 306.6
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.