CID 111594

Tripentaerythritol hexastearate

Structural Information

Molecular Formula
C123H236O16
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(COCC(COCC(CO)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C123H236O16/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-115(126)134-109-121(103-124,110-135-116(127)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)105-132-107-123(113-138-119(130)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5,114-139-120(131)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)108-133-106-122(104-125,111-136-117(128)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)112-137-118(129)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h124-125H,7-114H2,1-6H3
InChIKey
VKKILMLMXIQGGE-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-[[2-[[2-(hydroxymethyl)-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propoxy]methyl]-3-octadecanoyloxy-2-(octadecanoyloxymethyl)propoxy]methyl]-3-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1969.7654 Da
Monoisotopic Mass

48.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1970.7727 474.2
[M+Na]+ 1992.7546 465.9
[M+NH4]+ 1987.7992 481.5
[M+K]+ 2008.7286 481.9
[M-H]- 1968.7581 449.0
[M+Na-2H]- 1990.7401 455.6
[M]+ 1969.7649 470.2
[M]- 1969.7659 470.2
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

No patent data available for this compound.