CID 56842805

Anhydroenneaheptitol-3,3,5-tristearate

Structural Information

Molecular Formula
C63H120O9
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1(COCC(C1O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CO
InChI
InChI=1S/C63H120O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(65)70-55-62(52-64)53-69-54-63(61(62)68,56-71-59(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-72-60(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h61,64,68H,4-57H2,1-3H3
InChIKey
VHNCFRKADVLJRF-UHFFFAOYSA-N
Compound name
[4-hydroxy-3-(hydroxymethyl)-5,5-bis(octadecanoyloxymethyl)oxan-3-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.89325 Da
Monoisotopic Mass

24.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.9005 341.5
[M+Na]+ 1043.8825 342.5
[M-H]- 1019.8860 325.4
[M+NH4]+ 1038.9271 347.0
[M+K]+ 1059.8564 352.6
[M+H-H2O]+ 1003.8905 342.0
[M+HCOO]- 1065.8915 341.1
[M+CH3COO]- 1079.9071 332.3
[M+Na-2H]- 1041.8679 315.6
[M]+ 1020.8927 344.2
[M]- 1020.8938 344.2
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.