CID 56842494

Sucrose heptapalmitate

Structural Information

Molecular Formula
C124H232O18
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)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C124H232O18/c1-8-15-22-29-36-43-50-57-64-71-78-85-92-99-111(126)133-107-110-119(137-114(129)102-95-88-81-74-67-60-53-46-39-32-25-18-11-4)122(140-117(132)105-98-91-84-77-70-63-56-49-42-35-28-21-14-7)124(141-110,108-134-112(127)100-93-86-79-72-65-58-51-44-37-30-23-16-9-2)142-123-121(139-116(131)104-97-90-83-76-69-62-55-48-41-34-27-20-13-6)120(138-115(130)103-96-89-82-75-68-61-54-47-40-33-26-19-12-5)118(109(106-125)135-123)136-113(128)101-94-87-80-73-66-59-52-45-38-31-24-17-10-3/h109-110,118-123,125H,8-108H2,1-7H3/t109-,110-,118-,119-,120+,121-,122+,123-,124+/m1/s1
InChIKey
ZVQUPBKQELCYRA-IWXMHAAESA-N
Compound name
[(2R,3R,4S,5S)-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tri(hexadecanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2009.7239 Da
Monoisotopic Mass

49.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2010.7312 487.5
[M+Na]+ 2032.7131 477.3
[M+NH4]+ 2027.7577 490.5
[M+K]+ 2048.6871 494.9
[M-H]- 2008.7166 465.2
[M+Na-2H]- 2030.6986 468.1
[M]+ 2009.7234 483.7
[M]- 2009.7244 483.7
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

No patent data available for this compound.