CID 101354481

3-[3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctanoyloxy]decanoic acid

Structural Information

Molecular Formula
C24H44O9
SMILES
CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
InChI
InChI=1S/C24H44O9/c1-4-6-8-9-11-13-17(14-19(25)26)32-20(27)15-18(12-10-7-5-2)33-24-23(30)22(29)21(28)16(3)31-24/h16-18,21-24,28-30H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18?,21-,22+,23+,24-/m0/s1
InChIKey
BUOVURSHNWNFHV-ADJCYOJGSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.29852 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.30580 217.7
[M+Na]+ 499.28774 216.1
[M-H]- 475.29124 213.8
[M+NH4]+ 494.33234 219.5
[M+K]+ 515.26168 215.9
[M+H-H2O]+ 459.29578 210.2
[M+HCOO]- 521.29672 227.4
[M+CH3COO]- 535.31237 233.4
[M+Na-2H]- 497.27319 208.1
[M]+ 476.29797 222.7
[M]- 476.29907 222.7
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.