CID 131841365

Type iii cyanolipid 20:0 ester

Structural Information

Molecular Formula
C25H45NO2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI
InChI=1S/C25H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h21H,3-20,23H2,1-2H3/b24-21+
InChIKey
LQHZOOCHTRJKNA-DARPEHSRSA-N
Compound name
[(E)-3-cyano-2-methylprop-2-enyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.34503 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.35231 198.8
[M+Na]+ 414.33425 201.1
[M-H]- 390.33775 196.8
[M+NH4]+ 409.37885 209.4
[M+K]+ 430.30819 196.5
[M+H-H2O]+ 374.34229 184.8
[M+HCOO]- 436.34323 212.8
[M+CH3COO]- 450.35888 234.9
[M+Na-2H]- 412.31970 194.8
[M]+ 391.34448 201.7
[M]- 391.34558 201.7
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.