CID 102119785

[(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7z,10z,13z)-hexadeca-7,10,13-trienoate

Structural Information

Molecular Formula
C25H42O9
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,20-,22+,23+,24-,25-/m1/s1
InChIKey
PSRSTOVXIJTKGG-DKFDWSOISA-N
Compound name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2829 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.29018 219.7
[M+Na]+ 509.27212 218.4
[M-H]- 485.27562 214.1
[M+NH4]+ 504.31672 214.0
[M+K]+ 525.24606 214.7
[M+H-H2O]+ 469.28016 211.8
[M+HCOO]- 531.28110 231.1
[M+CH3COO]- 545.29675 229.4
[M+Na-2H]- 507.25757 211.5
[M]+ 486.28235 222.7
[M]- 486.28345 222.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.