CID 44151971

Sucrose hexastearate

Structural Information

Molecular Formula
C120H226O17
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C120H226O17/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-108(122)129-104-107-115(132-110(124)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)118(135-113(127)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)120(136-107,105-130-109(123)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)137-119-117(134-112(126)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)116(114(128)106(103-121)131-119)133-111(125)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h106-107,114-119,121,128H,7-105H2,1-6H3/t106-,107-,114-,115-,116+,117-,118+,119-,120+/m1/s1
InChIKey
MCBJHHACKTVXNI-WDTUOMDDSA-N
Compound name
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-di(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

1939.682 Da
Monoisotopic Mass

48.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1940.6893 490.9
[M+Na]+ 1962.6712 488.4
[M-H]- 1938.6747 473.1
[M+NH4]+ 1957.7158 511.6
[M+K]+ 1978.6452 515.5
[M+H-H2O]+ 1922.6793 495.0
[M+HCOO]- 1984.6802 476.0
[M+CH3COO]- 1998.6959 434.8
[M+Na-2H]- 1960.6567 453.9
[M]+ 1939.6815 526.6
[M]- 1939.6825 526.6
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