CID 52926668

Pg(18:3(9z,12z,15z)/16:1(9z))

Structural Information

Molecular Formula
C40H71O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37-38,41-42H,3-4,6,8-10,12,15,19-36H2,1-2H3,(H,45,46)/b7-5-,13-11-,16-14-,18-17-/t37-,38+/m0/s1
InChIKey
BTZOBOVIQXYFAR-NJXCWUJZSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

742.4785 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.48578 274.8
[M+Na]+ 765.46772 276.2
[M+NH4]+ 760.51232 279.7
[M+K]+ 781.44166 277.5
[M-H]- 741.47122 267.3
[M+Na-2H]- 763.45317 274.9
[M]+ 742.47795 273.8
[M]- 742.47905 273.8
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.