CID 101038

Pentaerythrityl tricaprylate

Structural Information

Molecular Formula
C29H54O7
SMILES
CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C29H54O7/c1-4-7-10-13-16-19-26(31)34-23-29(22-30,24-35-27(32)20-17-14-11-8-5-2)25-36-28(33)21-18-15-12-9-6-3/h30H,4-25H2,1-3H3
InChIKey
DXUVYLAXKZHXPW-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-3-octanoyloxy-2-(octanoyloxymethyl)propyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

514.38696 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.39424 230.6
[M+Na]+ 537.37618 235.7
[M-H]- 513.37968 223.8
[M+NH4]+ 532.42078 236.1
[M+K]+ 553.35012 235.1
[M+H-H2O]+ 497.38422 230.2
[M+HCOO]- 559.38516 237.0
[M+CH3COO]- 573.40081 244.2
[M+Na-2H]- 535.36163 217.6
[M]+ 514.38641 232.2
[M]- 514.38751 232.2
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