CID 131841359

Type iii cyanolipid 16:0 ester

Structural Information

Molecular Formula
C21H37NO2
SMILES
CCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI
InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-19-20(2)17-18-22/h17H,3-16,19H2,1-2H3/b20-17+
InChIKey
HJZRCHUQQYFKIM-LVZFUZTISA-N
Compound name
[(E)-3-cyano-2-methylprop-2-enyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.28244 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.28972 183.6
[M+Na]+ 358.27166 187.4
[M-H]- 334.27516 182.4
[M+NH4]+ 353.31626 196.3
[M+K]+ 374.24560 183.8
[M+H-H2O]+ 318.27970 170.3
[M+HCOO]- 380.28064 198.8
[M+CH3COO]- 394.29629 224.4
[M+Na-2H]- 356.25711 181.4
[M]+ 335.28189 185.2
[M]- 335.28299 185.2
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.