CID 131841360

Type iii cyanolipid 18:0 ester

Structural Information

Molecular Formula
C23H41NO2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI
InChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h19H,3-18,21H2,1-2H3/b22-19+
InChIKey
JEJQKUSMQBGKCP-ZBJSNUHESA-N
Compound name
[(E)-3-cyano-2-methylprop-2-enyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.31372 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.32100 191.3
[M+Na]+ 386.30294 194.3
[M-H]- 362.30644 189.6
[M+NH4]+ 381.34754 202.9
[M+K]+ 402.27688 190.2
[M+H-H2O]+ 346.31098 177.6
[M+HCOO]- 408.31192 205.8
[M+CH3COO]- 422.32757 229.7
[M+Na-2H]- 384.28839 188.1
[M]+ 363.31317 193.4
[M]- 363.31427 193.4
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.