CID 110037

68310-72-5

Structural Information

Molecular Formula
C42H84N3O
SMILES
CCCCCCCCCCCCCCCCCC1=[N+](CCN1CC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H83N3O/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)43-37-38-45-40-39-44(6-3)42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-40H2,1-3H3/p+1
InChIKey
MUJZQIKPTKQHTE-UHFFFAOYSA-O
Compound name
N-[2-(3-ethyl-2-heptadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

646.66144 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.66872 289.5
[M+Na]+ 669.65066 299.3
[M-H]- 645.65416 272.8
[M+NH4]+ 664.69526 288.0
[M+K]+ 685.62460 295.4
[M+H-H2O]+ 629.65870 284.8
[M+HCOO]- 691.65964 300.7
[M+CH3COO]- 705.67529 274.7
[M+Na-2H]- 667.63611 269.8
[M]+ 646.66089 286.8
[M]- 646.66199 286.8
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

patents stripe