CID 131823267

Pg(22:6(4z,7z,10z,13z,16z,19z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C50H77O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/C50H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1
InChIKey
XHLZURIDNJOINR-ZDZSTNTNSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (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

868.52545 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.53273 294.3
[M+Na]+ 891.51467 297.9
[M+NH4]+ 886.55927 299.0
[M+K]+ 907.48861 300.0
[M-H]- 867.51817 288.9
[M+Na-2H]- 889.50012 294.1
[M]+ 868.52490 294.6
[M]- 868.52600 294.6
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.