CID 71587254

Dipentaerythritol hexastearate

Structural Information

Molecular Formula
C118H226O13
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C118H226O13/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-111(119)126-105-117(106-127-112(120)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2,107-128-113(121)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)103-125-104-118(108-129-114(122)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4,109-130-115(123)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)110-131-116(124)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h7-110H2,1-6H3
InChIKey
IQXDUKXUDQPOBC-UHFFFAOYSA-N
Compound name
[3-octadecanoyloxy-2-[[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propoxy]methyl]-2-(octadecanoyloxymethyl)propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1443
Patents

1851.7024 Da
Monoisotopic Mass

50.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1852.7097 471.1
[M+Na]+ 1874.6916 465.2
[M-H]- 1850.6951 448.2
[M+NH4]+ 1869.7362 492.1
[M+K]+ 1890.6656 498.1
[M+H-H2O]+ 1834.6997 468.2
[M+HCOO]- 1896.7006 446.5
[M+CH3COO]- 1910.7163 425.4
[M+Na-2H]- 1872.6771 435.8
[M]+ 1851.7019 506.8
[M]- 1851.7029 506.8
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