CID 52926542

Pg(17:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H75O10P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)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/C45H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42-43,46-47H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41H2,1-2H3,(H,50,51)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t42-,43+/m0/s1
InChIKey
CKGWUUBZGUCGNO-SVFAVQHHSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-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

806.50977 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.51705 286.1
[M+Na]+ 829.49899 288.2
[M-H]- 805.50249 280.1
[M+NH4]+ 824.54359 292.8
[M+K]+ 845.47293 290.7
[M+H-H2O]+ 789.50703 275.7
[M+HCOO]- 851.50797 285.9
[M+CH3COO]- 865.52362 288.1
[M+Na-2H]- 827.48444 264.6
[M]+ 806.50922 284.3
[M]- 806.51032 284.3
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.