CID 162842282

[(2s)-2-tetradecanoyloxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9z,12z,15z)-octadeca-9,12,15-trienoate

Structural Information

Molecular Formula
C41H72O10
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/b7-5-,13-11-,17-16-/t34-,35-,38+,39+,40-,41-/m1/s1
InChIKey
JEHWHTLUXYQZGI-QNNOEWQMSA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.5126 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.51988 273.8
[M+Na]+ 747.50182 276.3
[M-H]- 723.50532 266.6
[M+NH4]+ 742.54642 275.3
[M+K]+ 763.47576 277.0
[M+H-H2O]+ 707.50986 273.7
[M+HCOO]- 769.51080 281.5
[M+CH3COO]- 783.52645 277.8
[M+Na-2H]- 745.48727 254.1
[M]+ 724.51205 270.9
[M]- 724.51315 270.9
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.