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 433.5
[M+Na]+ 1608.4306 427.6
[M-H]- 1584.4341 412.2
[M+NH4]+ 1603.4752 449.0
[M+K]+ 1624.4046 455.4
[M+H-H2O]+ 1568.4387 428.8
[M+HCOO]- 1630.4396 413.0
[M+CH3COO]- 1644.4553 403.6
[M+Na-2H]- 1606.4161 399.5
[M]+ 1585.4409 457.5
[M]- 1585.4419 457.5
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