CID 22038

14440-80-3

Structural Information

Molecular Formula
C24H44O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O
InChI
InChI=1S/C24H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h20-21H,4-19H2,1-3H3,(H,26,27)
InChIKey
KHICUSAUSRBPJT-UHFFFAOYSA-N
Compound name
2-(2-octadecanoyloxypropanoyloxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

32
References

26099
Patents

428.31378 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.32106 213.1
[M+Na]+ 451.30300 220.7
[M-H]- 427.30650 207.8
[M+NH4]+ 446.34760 219.6
[M+K]+ 467.27694 218.0
[M+H-H2O]+ 411.31104 207.1
[M+HCOO]- 473.31198 215.7
[M+CH3COO]- 487.32763 230.0
[M+Na-2H]- 449.28845 203.4
[M]+ 428.31323 213.5
[M]- 428.31433 213.5
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

patents stripe