CID 52927111

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

Structural Information

Molecular Formula
C44H75O10P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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/h5,7,11,13,17-18,20-21,24-25,29,31,41-42,45-46H,3-4,6,8-10,12,14-16,19,22-23,26-28,30,32-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-17-,21-20-,25-24-,31-29-/t41-,42+/m0/s1
InChIKey
YXDPOBBBWFMOCX-YNGVHRBASA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
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