CID 539924

Eicosanoic acid, 2,3-bis(acetyloxy)propyl ester

Structural Information

Molecular Formula
C27H50O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C27H50O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28/h26H,4-23H2,1-3H3
InChIKey
LXMJDNTZSSFUNW-UHFFFAOYSA-N
Compound name
2,3-diacetyloxypropyl icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.36075 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.36803 225.9
[M+Na]+ 493.34997 233.6
[M-H]- 469.35347 218.6
[M+NH4]+ 488.39457 233.1
[M+K]+ 509.32391 231.4
[M+H-H2O]+ 453.35801 229.2
[M+HCOO]- 515.35895 231.5
[M+CH3COO]- 529.37460 239.5
[M+Na-2H]- 491.33542 215.0
[M]+ 470.36020 227.4
[M]- 470.36130 227.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.