CID 131823252

Pg(22:5(4z,7z,10z,13z,16z)/16:1(9z))

Structural Information

Molecular Formula
C44H75O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24-25,29,31,41-42,45-46H,3-10,12,15,19,22-23,26-28,30,32-40H2,1-2H3,(H,49,50)/b13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t41-,42+/m0/s1
InChIKey
BURFCWCFNWEBHH-JUBDCDAVSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

794.50977 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.51705 284.1
[M+Na]+ 817.49899 286.0
[M+NH4]+ 812.54359 288.9
[M+K]+ 833.47293 287.8
[M-H]- 793.50249 276.8
[M+Na-2H]- 815.48444 283.7
[M]+ 794.50922 283.4
[M]- 794.51032 283.4
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.