CID 13288058

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl tetradecanoate

Structural Information

Molecular Formula
C40H74O13
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C40H74O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-31(41)49-27-29-33(43)35(45)37(47)39(51-29)53-40-38(48)36(46)34(44)30(52-40)28-50-32(42)26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-40,43-48H,3-28H2,1-2H3/t29-,30-,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1
InChIKey
ZHEYUSUNFFBNHW-JGGHUSIYSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.51294 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.52022 279.5
[M+Na]+ 785.50216 279.0
[M-H]- 761.50566 274.1
[M+NH4]+ 780.54676 278.0
[M+K]+ 801.47610 279.0
[M+H-H2O]+ 745.51020 279.8
[M+HCOO]- 807.51114 293.9
[M+CH3COO]- 821.52679 285.1
[M+Na-2H]- 783.48761 257.2
[M]+ 762.51239 276.2
[M]- 762.51349 276.2
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.