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 480.9
[M+Na]+ 1992.7546 471.2
[M-H]- 1968.7581 459.9
[M+NH4]+ 1987.7992 501.1
[M+K]+ 2008.7286 506.1
[M+H-H2O]+ 1952.7627 474.9
[M+HCOO]- 2014.7636 452.3
[M+CH3COO]- 2028.7793 425.1
[M+Na-2H]- 1990.7401 443.9
[M]+ 1969.7649 525.1
[M]- 1969.7659 525.1
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

No patent data available for this compound.