CID 52929393

Pa(22:4(7z,10z,13z,16z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C43H71O8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,25,27-28,30,41H,3-10,15-16,20,24,26,29,31-40H2,1-2H3,(H2,46,47,48)/b13-11-,14-12-,19-17-,22-21-,23-18-,27-25-,30-28-/t41-/m1/s1
InChIKey
WSKKGMZPUKLVLG-OVSUFQBDSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

746.48865 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.49593 275.1
[M+Na]+ 769.47787 278.2
[M+NH4]+ 764.52247 278.8
[M+K]+ 785.45181 278.9
[M-H]- 745.48137 266.5
[M+Na-2H]- 767.46332 275.2
[M]+ 746.48810 274.1
[M]- 746.48920 274.1
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.