CID 53480609

Pg(16:1(9z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C44H75O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,41-42,45-46H,3-4,6,8-10,12,15,19,22-23,25,27-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-/t41-,42+/m0/s1
InChIKey
SVKGTVFNVHYWFY-CJUAJECJSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

794.50977 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.51705 284.7
[M+Na]+ 817.49899 286.3
[M-H]- 793.50249 278.2
[M+NH4]+ 812.54359 291.1
[M+K]+ 833.47293 289.0
[M+H-H2O]+ 777.50703 274.4
[M+HCOO]- 839.50797 284.0
[M+CH3COO]- 853.52362 286.6
[M+Na-2H]- 815.48444 263.1
[M]+ 794.50922 283.0
[M]- 794.51032 283.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.