CID 163097802

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

Structural Information

Molecular Formula
C41H76O10
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\CCCCCCCC
InChI
InChI=1S/C41H76O10/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/h16-17,34-35,38-42,45-47H,3-15,18-33H2,1-2H3/b17-16-/t34-,35-,38+,39+,40-,41-/m1/s1
InChIKey
GKOXPFKGHQSVDI-YHQHXGDBSA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.5438 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.55108 278.6
[M+Na]+ 751.53302 280.0
[M-H]- 727.53652 269.7
[M+NH4]+ 746.57762 279.5
[M+K]+ 767.50696 281.6
[M+H-H2O]+ 711.54106 278.4
[M+HCOO]- 773.54200 284.6
[M+CH3COO]- 787.55765 279.7
[M+Na-2H]- 749.51847 257.8
[M]+ 728.54325 276.2
[M]- 728.54435 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

literature stripe

Patent stripe

No patent data available for this compound.