CID 52926651

Pg(18:3(6z,9z,12z)/20:1(11z))

Structural Information

Molecular Formula
C44H79O10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,25,27,41-42,45-46H,3-11,13,15-16,20,22-24,26,28-40H2,1-2H3,(H,49,50)/b14-12-,19-17-,21-18-,27-25-/t41-,42+/m0/s1
InChIKey
HIDXCVGSSKZEMB-JLDMFRLUSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.5411 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.54838 288.2
[M+Na]+ 821.53032 289.2
[M+NH4]+ 816.57492 292.9
[M+K]+ 837.50426 291.2
[M-H]- 797.53382 279.3
[M+Na-2H]- 819.51577 286.9
[M]+ 798.54055 286.9
[M]- 798.54165 286.9
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.