CID 102203992

[3-hydroxy-1-[3-hydroxy-1-oxo-1-[(2r,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexoxy]decan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate

Structural Information

Molecular Formula
C36H68O15
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C36H68O15/c1-4-7-10-13-24(38)16-25(39)20-33(45)50-29(15-12-9-6-3)18-27(41)21-34(46)51-28(14-11-8-5-2)17-26(40)19-32(44)49-23-31(43)36(48)35(47)30(42)22-37/h24-31,35-43,47-48H,4-23H2,1-3H3/t24?,25?,26?,27?,28?,29?,30-,31-,35-,36-/m1/s1
InChIKey
VVUAHGLHHLVKDR-MGXCTWJYSA-N
Compound name
[3-hydroxy-1-[3-hydroxy-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]decan-5-yl]oxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.4558 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.46308 278.2
[M+Na]+ 763.44502 273.8
[M-H]- 739.44852 279.4
[M+NH4]+ 758.48962 283.8
[M+K]+ 779.41896 280.4
[M+H-H2O]+ 723.45306 274.6
[M+HCOO]- 785.45400 242.8
[M+CH3COO]- 799.46965 271.0
[M+Na-2H]- 761.43047 258.1
[M]+ 740.45525 275.3
[M]- 740.45635 275.3
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.