CID 54567294

84066-95-5

Structural Information

Molecular Formula
C66H124O14
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)CO)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(69)75-54-66(80-65-62(74)61(73)60(72)55(52-67)76-65)64(78-59(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63(56(53-68)79-66)77-58(70)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,67-68,72-74H,4-54H2,1-3H3/t55-,56-,60-,61+,62-,63-,64+,65-,66+/m1/s1
InChIKey
ZUSYHQYBTSANRA-JTMHJHMOSA-N
Compound name
[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-di(octadecanoyloxy)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

532
Patents

1140.899 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.9063 355.9
[M+Na]+ 1163.8882 350.7
[M+NH4]+ 1158.9328 353.0
[M+K]+ 1179.8622 356.9
[M-H]- 1139.8917 340.8
[M+Na-2H]- 1161.8737 346.7
[M]+ 1140.8985 351.7
[M]- 1140.8995 351.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe