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

3026
Patents

428.31378 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.321056 214.9
[M+Na]+ 451.302998 223.1
[M-H]- 427.306504 208.7
[M+NH4]+ 446.347603 222.2
[M+K]+ 467.276938 219.8
[M+H-H2O]+ 411.311040 206.6
[M+HCOO]- 473.311981 221.8
[M+CH3COO]- 487.327631 230.9
[M+Na-2H]- 449.288446 205.4
[M]+ 428.31323142 216.6
[M]- 428.31432858 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

literature stripe

Patent stripe

patents stripe