CID 69286

Triheptanoin

Structural Information

Molecular Formula
C24H44O6
SMILES
CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
InChI
InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
InChIKey
PJHKBYALYHRYSK-UHFFFAOYSA-N
Compound name
2,3-di(heptanoyloxy)propyl heptanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

103
References

2955
Patents

428.31378 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.32106 214.9
[M+Na]+ 451.30300 223.1
[M-H]- 427.30650 208.7
[M+NH4]+ 446.34760 222.2
[M+K]+ 467.27694 219.8
[M+H-H2O]+ 411.31104 206.6
[M+HCOO]- 473.31198 221.8
[M+CH3COO]- 487.32763 230.9
[M+Na-2H]- 449.28845 205.4
[M]+ 428.31323 216.6
[M]- 428.31433 216.6
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.