CID 101590882

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

Structural Information

Molecular Formula
C41H74O10
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\CCCCC
InChI
InChI=1S/C41H74O10/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/h11,13,16-17,34-35,38-42,45-47H,3-10,12,14-15,18-33H2,1-2H3/b13-11-,17-16-/t34-,35-,38+,39+,40-,41-/m1/s1
InChIKey
MPCHZOWHCQRJSL-GQYKADHISA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.5282 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.53548 276.1
[M+Na]+ 749.51742 278.1
[M-H]- 725.52092 268.1
[M+NH4]+ 744.56202 277.3
[M+K]+ 765.49136 279.3
[M+H-H2O]+ 709.52546 276.0
[M+HCOO]- 771.52640 283.0
[M+CH3COO]- 785.54205 278.7
[M+Na-2H]- 747.50287 255.9
[M]+ 726.52765 273.5
[M]- 726.52875 273.5
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.