CID 6437202

Einecs 268-166-9

Structural Information

Molecular Formula
C42H80N3O
SMILES
CCCCCCCC/C=C/CCCCCCCC1=[N+](CCN1CC)CCNC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C42H79N3O/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/h19-22H,4-18,23-40H2,1-3H3/p+1/b21-19+,22-20+
InChIKey
GDXGIRZTDSUANP-FLFKKZLDSA-O
Compound name
(E)-N-[2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

642.6301 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.63738 284.2
[M+Na]+ 665.61932 295.1
[M-H]- 641.62282 269.0
[M+NH4]+ 660.66392 283.3
[M+K]+ 681.59326 290.3
[M+H-H2O]+ 625.62736 279.6
[M+HCOO]- 687.62830 297.0
[M+CH3COO]- 701.64395 272.0
[M+Na-2H]- 663.60477 265.5
[M]+ 642.62955 281.1
[M]- 642.63065 281.1
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.