CID 167881

Dipentaerythritol pentastearate

Structural Information

Molecular Formula
C100H192O12
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C100H192O12/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-94(102)108-89-99(86-101,90-109-95(103)82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)87-107-88-100(91-110-96(104)83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3,92-111-97(105)84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4)93-112-98(106)85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5/h101H,6-93H2,1-5H3
InChIKey
RBZMSAAQBUBBDH-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-3-octadecanoyloxy-2-[[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propoxy]methyl]propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

1585.4414 Da
Monoisotopic Mass

41.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1586.4487 438.5
[M+Na]+ 1608.4306 432.5
[M+NH4]+ 1603.4752 444.1
[M+K]+ 1624.4046 444.8
[M-H]- 1584.4341 413.9
[M+Na-2H]- 1606.4161 422.5
[M]+ 1585.4409 434.1
[M]- 1585.4419 434.1
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