CID 6479122

[1-(dodecanoyloxymethyl)-2-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl] (z)-octadec-9-enoate

Structural Information

Molecular Formula
C39H72O10
SMILES
CCCCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H72O10/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(42)48-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)30-46-34(41)27-25-23-21-19-12-10-8-6-4-2/h15-16,32-33,36-40,43-45H,3-14,17-31H2,1-2H3/b16-15-/t32?,33-,36-,37+,38-,39-/m1/s1
InChIKey
QFGPDSMHNKQQIO-FHAVMILCSA-N
Compound name
[1-dodecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.5126 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.51988 272.0
[M+Na]+ 723.50182 273.7
[M-H]- 699.50532 263.9
[M+NH4]+ 718.54642 272.9
[M+K]+ 739.47576 274.5
[M+H-H2O]+ 683.50986 272.0
[M+HCOO]- 745.51080 278.7
[M+CH3COO]- 759.52645 274.4
[M+Na-2H]- 721.48727 252.0
[M]+ 700.51205 269.4
[M]- 700.51315 269.4
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.