CID 131823246

Pg(22:6(4z,7z,10z,13z,16z,19z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C48H77O10P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=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/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1
InChIKey
JRLUANGXKLWRCT-DMWRYGQISA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

844.52545 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.53273 291.5
[M+Na]+ 867.51467 294.4
[M+NH4]+ 862.55927 296.2
[M+K]+ 883.48861 296.4
[M-H]- 843.51817 285.2
[M+Na-2H]- 865.50012 291.1
[M]+ 844.52490 291.4
[M]- 844.52600 291.4
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.