CID 52927429

Pg(p-18:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C46H79O9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H79O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-46(49)55-45(43-54-56(50,51)53-41-44(48)40-47)42-52-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,44-45,47-48H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-43H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t44-,45+/m0/s1
InChIKey
WMXJADZUIXYHDH-XMVDOJJLSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (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

806.54614 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.55342 286.7
[M+Na]+ 829.53536 288.0
[M-H]- 805.53886 277.3
[M+NH4]+ 824.57996 290.7
[M+K]+ 845.50930 291.1
[M+H-H2O]+ 789.54340 275.5
[M+HCOO]- 851.54434 287.8
[M+CH3COO]- 865.55999 289.6
[M+Na-2H]- 827.52081 264.2
[M]+ 806.54559 284.1
[M]- 806.54669 284.1
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.