CID 52926307

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

Structural Information

Molecular Formula
C44H75O10P
SMILES
CCCCCCCCCCCCCCCC(=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/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/h5,7,11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1
InChIKey
HUFCXYMYEWLLHT-XNTJBMDASA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

794.50977 Da
Monoisotopic Mass

11.3
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

patents stripe