CID 109935

Pentaerythritol dibehenate

Structural Information

Molecular Formula
C49H96O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3
InChIKey
WIWNPEDDOAMGGM-UHFFFAOYSA-N
Compound name
[2-(docosanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

215
Patents

780.7207 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.72798 296.3
[M+Na]+ 803.70992 295.7
[M+NH4]+ 798.75452 296.7
[M+K]+ 819.68386 297.3
[M-H]- 779.71342 277.6
[M+Na-2H]- 801.69537 291.3
[M]+ 780.72015 291.6
[M]- 780.72125 291.6
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