CID 52927099

Pg(22:6(4z,7z,10z,13z,16z,19z)/19:1(9z))

Structural Information

Molecular Formula
C47H79O10P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C47H79O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,44-45,48-49H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-43H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32-/t44-,45+/m0/s1
InChIKey
CNZVYYRTSMWFMY-GCHBHLGGSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

834.5411 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.54838 292.2
[M+Na]+ 857.53032 294.0
[M-H]- 833.53382 285.4
[M+NH4]+ 852.57492 298.9
[M+K]+ 873.50426 297.4
[M+H-H2O]+ 817.53836 281.7
[M+HCOO]- 879.53930 291.2
[M+CH3COO]- 893.55495 293.3
[M+Na-2H]- 855.51577 270.0
[M]+ 834.54055 290.8
[M]- 834.54165 290.8
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.