CID 52927037

Pg(22:2(13z,16z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C46H79O10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H79O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,28,30,43-44,47-48H,3-5,7,9-10,15-16,20-22,24-27,29,31-42H2,1-2H3,(H,51,52)/b8-6-,13-11-,14-12-,19-17-,23-18-,30-28-/t43-,44+/m0/s1
InChIKey
WXAUKEITHRQHEZ-HFNDICQKSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.5411 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.54838 290.9
[M+Na]+ 845.53032 292.2
[M-H]- 821.53382 283.7
[M+NH4]+ 840.57492 297.3
[M+K]+ 861.50426 295.7
[M+H-H2O]+ 805.53836 280.4
[M+HCOO]- 867.53930 289.4
[M+CH3COO]- 881.55495 291.8
[M+Na-2H]- 843.51577 268.5
[M]+ 822.54055 289.5
[M]- 822.54165 289.5
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.