CID 10850

Tricaprylin

Structural Information

Molecular Formula
C27H50O6
SMILES
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChI
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
InChIKey
VLPFTAMPNXLGLX-UHFFFAOYSA-N
Compound name
2,3-di(octanoyloxy)propyl octanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

198
References

41864
Patents

470.36075 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.368026 225.9
[M+Na]+ 493.349968 233.6
[M-H]- 469.353474 218.6
[M+NH4]+ 488.394573 233.1
[M+K]+ 509.323908 231.4
[M+H-H2O]+ 453.358010 229.2
[M+HCOO]- 515.358951 231.5
[M+CH3COO]- 529.374601 239.5
[M+Na-2H]- 491.335416 215.0
[M]+ 470.36020142 227.4
[M]- 470.36129858 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

patents stripe