CID 75124253

Sucrose hexapalmitate

Structural Information

Molecular Formula
C108H202O17
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C108H202O17/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-96(110)117-92-95-103(120-98(112)87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106(123-101(115)90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)108(124-95,93-118-97(111)86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125-107-105(122-100(114)89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)104(102(116)94(91-109)119-107)121-99(113)88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h94-95,102-107,109,116H,7-93H2,1-6H3/t94-,95-,102-,103-,104+,105-,106+,107-,108+/m1/s1
InChIKey
YKTAGVFDZFPTJQ-XSSHIOHGSA-N
Compound name
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

165
Patents

1771.4943 Da
Monoisotopic Mass

42.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1772.5016 459.5
[M+Na]+ 1794.4835 450.4
[M+NH4]+ 1789.5281 461.1
[M+K]+ 1810.4575 465.4
[M-H]- 1770.4870 438.8
[M+Na-2H]- 1792.4690 442.3
[M]+ 1771.4938 455.5
[M]- 1771.4948 455.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe