CID 12131

Tricaproin

Structural Information

Molecular Formula
C21H38O6
SMILES
CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChI
InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3
InChIKey
MAYCICSNZYXLHB-UHFFFAOYSA-N
Compound name
2,3-di(hexanoyloxy)propyl hexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

11
References

2865
Patents

386.26685 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27413 197.7
[M+Na]+ 409.25607 211.0
[M+NH4]+ 404.30067 212.6
[M+K]+ 425.23001 208.7
[M-H]- 385.25957 201.7
[M+Na-2H]- 407.24152 194.6
[M]+ 386.26630 207.5
[M]- 386.26740 207.5
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