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 504.0
[M+Na]+ 2032.7131 502.6
[M-H]- 2008.7166 488.2
[M+NH4]+ 2027.7577 529.1
[M+K]+ 2048.6871 530.3
[M+H-H2O]+ 1992.7212 509.6
[M+HCOO]- 2054.7221 487.8
[M+CH3COO]- 2068.7378 438.4
[M+Na-2H]- 2030.6986 467.6
[M]+ 2009.7234 545.0
[M]- 2009.7244 545.0
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