CID 46218595

Sucrose tristearate

Structural Information

Molecular Formula
C66H124O14
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCCCC)O)O)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(67)75-52-55-60(70)62(72)63(73)65(78-55)80-66(54-77-59(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)64(74)61(71)56(79-66)53-76-58(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,70-74H,4-54H2,1-3H3/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1
InChIKey
HLLPKVARTYKIJB-MCQPFKOBSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1491
Patents

1140.899 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.9063 355.9
[M+Na]+ 1163.8882 350.7
[M+NH4]+ 1158.9328 353.0
[M+K]+ 1179.8622 356.9
[M-H]- 1139.8917 340.8
[M+Na-2H]- 1161.8737 346.7
[M]+ 1140.8985 351.7
[M]- 1140.8995 351.7
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