CID 163037358

[(2s)-2-[(e)-hexadec-9-enoyl]oxy-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
C43H74O10
SMILES
CCCCCC/C=C/CCCCCCCC(=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/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37,40-44,47-49H,3-4,6,8-10,12,15,19-35H2,1-2H3/b7-5-,13-11-,16-14+,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
OLZOWEKSQLSTQR-UOMZNOSJSA-N
Compound name
[(2S)-2-[(E)-hexadec-9-enoyl]oxy-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

750.5282 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.53548 278.0
[M+Na]+ 773.51742 280.8
[M-H]- 749.52092 270.9
[M+NH4]+ 768.56202 279.8
[M+K]+ 789.49136 281.9
[M+H-H2O]+ 733.52546 277.8
[M+HCOO]- 795.52640 285.8
[M+CH3COO]- 809.54205 282.1
[M+Na-2H]- 771.50287 258.0
[M]+ 750.52765 275.1
[M]- 750.52875 275.1
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.