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

2858
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 201.1
[M+Na]+ 409.25607 202.1
[M-H]- 385.25957 198.7
[M+NH4]+ 404.30067 211.2
[M+K]+ 425.23001 201.2
[M+H-H2O]+ 369.26411 193.6
[M+HCOO]- 431.26505 211.8
[M+CH3COO]- 445.28070 222.3
[M+Na-2H]- 407.24152 195.8
[M]+ 386.26630 205.7
[M]- 386.26740 205.7
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.