CID 75124222

Sucrose pentapalmitate

Structural Information

Molecular Formula
C92H172O16
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)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C92H172O16/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-81(94)101-77-80-88(104-83(96)73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)90(106-85(98)75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)92(107-80,78-102-82(95)72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)108-91-89(87(100)86(99)79(76-93)103-91)105-84(97)74-69-64-59-54-49-44-39-34-29-24-19-14-9-4/h79-80,86-91,93,99-100H,6-78H2,1-5H3/t79-,80-,86-,87+,88-,89-,90+,91-,92+/m1/s1
InChIKey
IHQGOKKTXWUOEP-DXYJINGISA-N
Compound name
[(2R,3R,4S,5S)-3,4-di(hexadecanoyloxy)-5-[(2R,3R,4S,5S,6R)-3-hexadecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

1533.2645 Da
Monoisotopic Mass

34.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1534.2718 425.2
[M+Na]+ 1556.2537 417.5
[M+NH4]+ 1551.2983 425.4
[M+K]+ 1572.2277 429.4
[M-H]- 1532.2572 406.6
[M+Na-2H]- 1554.2392 410.7
[M]+ 1533.2640 421.2
[M]- 1533.2650 421.2
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

patents stripe