CID 11618009

Pentaerythrityl dicaprylate

Structural Information

Molecular Formula
C21H40O6
SMILES
CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC
InChI
InChI=1S/C21H40O6/c1-3-5-7-9-11-13-19(24)26-17-21(15-22,16-23)18-27-20(25)14-12-10-8-6-4-2/h22-23H,3-18H2,1-2H3
InChIKey
GZJYBYBQDJAIJV-UHFFFAOYSA-N
Compound name
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

388.2825 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.28978 202.0
[M+Na]+ 411.27172 202.4
[M-H]- 387.27522 193.0
[M+NH4]+ 406.31632 201.0
[M+K]+ 427.24566 200.0
[M+H-H2O]+ 371.27976 195.2
[M+HCOO]- 433.28070 209.6
[M+CH3COO]- 447.29635 217.6
[M+Na-2H]- 409.25717 199.1
[M]+ 388.28195 200.9
[M]- 388.28305 200.9
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

patents stripe