CID 131841349

Type iv cyanolipid 16:0 ester

Structural Information

Molecular Formula
C21H37NO2
SMILES
CCCCCCCCCCCCCCCC(=O)OC(C#N)C(=C)C
InChI
InChI=1S/C21H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-20(18-22)19(2)3/h20H,2,4-17H2,1,3H3
InChIKey
WNEKHZUGTPQVRV-UHFFFAOYSA-N
Compound name
(1-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

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.28972 184.8
[M+Na]+ 358.27166 188.3
[M-H]- 334.27516 183.5
[M+NH4]+ 353.31626 197.3
[M+K]+ 374.24560 185.1
[M+H-H2O]+ 318.27970 171.5
[M+HCOO]- 380.28064 199.0
[M+CH3COO]- 394.29629 225.7
[M+Na-2H]- 356.25711 181.3
[M]+ 335.28189 185.7
[M]- 335.28299 185.7
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.