CID 131841350

Type iv cyanolipid 22:0 ester

Structural Information

Molecular Formula
C27H49NO2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C#N)C(=C)C
InChI
InChI=1S/C27H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)30-26(24-28)25(2)3/h26H,2,4-23H2,1,3H3
InChIKey
CYKQOYUBZCVPOI-UHFFFAOYSA-N
Compound name
(1-cyano-2-methylprop-2-enyl) docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.37634 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.38362 207.6
[M+Na]+ 442.36556 208.8
[M-H]- 418.36906 205.2
[M+NH4]+ 437.41016 229.0
[M+K]+ 458.33950 204.2
[M+H-H2O]+ 402.37360 193.4
[M+HCOO]- 464.37454 232.1
[M+CH3COO]- 478.39019 241.4
[M+Na-2H]- 440.35101 201.4
[M]+ 419.37579 210.6
[M]- 419.37689 210.6
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.