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

2965
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

literature stripe

Patent stripe

patents stripe