CID 52926709

Pg(18:4(6z,9z,12z,15z)/20:0)

Structural Information

Molecular Formula
C44H79O10P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)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/h6,8,12,14,18,21,25,27,41-42,45-46H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,21-18-,27-25-/t41-,42+/m0/s1
InChIKey
NFQCFOVFTCZAFK-RBJDGMOMSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.5411 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.54838 288.5
[M+Na]+ 821.53032 288.9
[M-H]- 797.53382 280.3
[M+NH4]+ 816.57492 294.2
[M+K]+ 837.50426 292.4
[M+H-H2O]+ 781.53836 278.0
[M+HCOO]- 843.53930 286.0
[M+CH3COO]- 857.55495 288.9
[M+Na-2H]- 819.51577 265.8
[M]+ 798.54055 287.1
[M]- 798.54165 287.1
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.