CID 44146481

Sucrose hexalaurate

Structural Information

Molecular Formula
C84H154O17
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)O)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C84H154O17/c1-7-13-19-25-31-37-43-49-55-61-72(86)93-68-71-79(96-74(88)63-57-51-45-39-33-27-21-15-9-3)82(99-77(91)66-60-54-48-42-36-30-24-18-12-6)84(100-71,69-94-73(87)62-56-50-44-38-32-26-20-14-8-2)101-83-81(98-76(90)65-59-53-47-41-35-29-23-17-11-5)80(78(92)70(67-85)95-83)97-75(89)64-58-52-46-40-34-28-22-16-10-4/h70-71,78-83,85,92H,7-69H2,1-6H3/t70-,71-,78-,79-,80+,81-,82+,83-,84+/m1/s1
InChIKey
XJJOPPNDHZIDHA-WGURRDFWSA-N
Compound name
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(dodecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(dodecanoyloxy)-5-(dodecanoyloxymethyl)oxolan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

1435.1187 Da
Monoisotopic Mass

29.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1436.1260 420.7
[M+Na]+ 1458.1079 421.9
[M-H]- 1434.1114 413.3
[M+NH4]+ 1453.1525 439.9
[M+K]+ 1474.0819 437.3
[M+H-H2O]+ 1418.1160 425.6
[M+HCOO]- 1480.1169 415.8
[M+CH3COO]- 1494.1326 388.4
[M+Na-2H]- 1456.0934 389.6
[M]+ 1435.1182 439.5
[M]- 1435.1192 439.5
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