CID 129628052

Sucrose tribehenate

Structural Information

Molecular Formula
C78H148O17
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@]1([C@@H]([C@H](O[C@@]([C@@]1(O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O)O
InChI
InChI=1S/C78H148O17/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-69(82)92-76(88)73(86)68(65-80)91-78(95-75(66-81)74(87)72(85)67(64-79)90-75,94-71(84)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)77(76,89)93-70(83)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h67-68,72-74,79-81,85-89H,4-66H2,1-3H3/t67-,68-,72-,73-,74+,75?,76-,77+,78+/m1/s1
InChIKey
RSYHQNMDPRVGBW-SRUKGECFSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3-di(docosanoyloxy)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1357.0717 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1358.078976 341.8
[M+Na]+ 1380.060918 343.5
[M-H]- 1356.064424 379.2
[M+NH4]+ 1375.105523 393.9
[M+K]+ 1396.034858 331.0
[M+H-H2O]+ 1340.068960 328.6
[M+HCOO]- 1402.069901 382.4
[M+CH3COO]- 1416.085551 366.0
[M+Na-2H]- 1378.046366 368.2
[M]+ 1357.07115142 342.7
[M]- 1357.07224858 342.7
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.