CID 166628280

Chembl5079882

Structural Information

Molecular Formula
C66H116O24
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@H]([C@H](O4)C)O)O)CCCCC)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)CCCCCCC)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O
InChI
InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-32-37-46(69)86-61-60(90-62-52(75)49(72)47(70)38(4)78-62)57(87-63-53(76)51(74)55(40(6)80-63)84-44(67)35-30-24-16-13-10-2)42(8)82-66(61)88-56-41(7)81-64-54(77)58(56)85-45(68)36-31-27-23-20-21-25-29-34-43(33-28-14-11-3)83-65-59(89-64)50(73)48(71)39(5)79-65/h38-43,47-66,70-77H,9-37H2,1-8H3/t38-,39+,40-,41-,42-,43-,47-,48-,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-/m0/s1
InChIKey
QOYOSLCTVMCAKL-RCDBSGHUSA-N
Compound name
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1292.7856 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1293.7929 350.6
[M+Na]+ 1315.7748 347.9
[M-H]- 1291.7783 345.6
[M+NH4]+ 1310.8194 349.1
[M+K]+ 1331.7488 340.6
[M+H-H2O]+ 1275.7829 346.4
[M+HCOO]- 1337.7838 348.6
[M+CH3COO]- 1351.7995 349.8
[M+Na-2H]- 1313.7603 380.4
[M]+ 1292.7851 354.3
[M]- 1292.7861 354.3
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

No patent data available for this compound.