CID 131841369

Type iii cyanolipid 22:0 ester

Structural Information

Molecular Formula
C27H49NO2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C
InChI
InChI=1S/C27H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(29)30-25-26(2)23-24-28/h23H,3-22,25H2,1-2H3/b26-23+
InChIKey
VAZUATBVROXTAS-WNAAXNPUSA-N
Compound name
[(E)-3-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

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.38362 206.2
[M+Na]+ 442.36556 207.8
[M-H]- 418.36906 203.9
[M+NH4]+ 437.41016 215.8
[M+K]+ 458.33950 202.8
[M+H-H2O]+ 402.37360 192.0
[M+HCOO]- 464.37454 219.6
[M+CH3COO]- 478.39019 240.1
[M+Na-2H]- 440.35101 201.3
[M]+ 419.37579 209.8
[M]- 419.37689 209.8
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.