CID 6455382

Sucrose heptalaurate

Structural Information

Molecular Formula
C96H176O18
SMILES
CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C96H176O18/c1-8-15-22-29-36-43-50-57-64-71-83(98)105-79-82-91(109-86(101)74-67-60-53-46-39-32-25-18-11-4)94(112-89(104)77-70-63-56-49-42-35-28-21-14-7)96(113-82,80-106-84(99)72-65-58-51-44-37-30-23-16-9-2)114-95-93(111-88(103)76-69-62-55-48-41-34-27-20-13-6)92(110-87(102)75-68-61-54-47-40-33-26-19-12-5)90(81(78-97)107-95)108-85(100)73-66-59-52-45-38-31-24-17-10-3/h81-82,90-95,97H,8-80H2,1-7H3/t81-,82-,90-,91-,92+,93-,94+,95-,96+/m1/s1
InChIKey
UFCDEEBENIGJJD-ZYIKOXFUSA-N
Compound name
[(2R,3R,4S,5S)-3,4-di(dodecanoyloxy)-5-(dodecanoyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tri(dodecanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1617.2856 Da
Monoisotopic Mass

34.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1618.2929 453.8
[M+Na]+ 1640.2748 455.1
[M-H]- 1616.2783 445.8
[M+NH4]+ 1635.3194 477.9
[M+K]+ 1656.2488 474.3
[M+H-H2O]+ 1600.2829 459.9
[M+HCOO]- 1662.2838 444.8
[M+CH3COO]- 1676.2995 408.2
[M+Na-2H]- 1638.2603 421.3
[M]+ 1617.2851 480.8
[M]- 1617.2861 480.8
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