CID 101617096

Dipentaerythritol hexaoleate

Structural Information

Molecular Formula
C118H214O13
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C118H214O13/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/h49-60H,7-48,61-110H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-
InChIKey
VMPLVEJCSCOYIV-PAJUUKRCSA-N
Compound name
[3-[(Z)-octadec-9-enoyl]oxy-2-[[3-[(Z)-octadec-9-enoyl]oxy-2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]propoxy]methyl]-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

1839.6084 Da
Monoisotopic Mass

44.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1840.6157 475.3
[M+Na]+ 1862.5976 470.1
[M+NH4]+ 1857.6422 482.7
[M+K]+ 1878.5716 483.8
[M-H]- 1838.6011 452.6
[M+Na-2H]- 1860.5831 457.9
[M]+ 1839.6079 472.5
[M]- 1839.6089 472.5
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