CID 131823247

Pg(22:6(4z,7z,10z,13z,16z,19z)/20:4(8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H75O10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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/C48H75O10P/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/h5-8,11-14,17-20,22,24,26-29,33,35,45-46,49-50H,3-4,9-10,15-16,21,23,25,30-32,34,36-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,35-33-/t45-,46+/m0/s1
InChIKey
KCZJFMAUPKQOED-WWRHEWMHSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]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

842.50977 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.51705 290.5
[M+Na]+ 865.49899 294.0
[M-H]- 841.50249 285.9
[M+NH4]+ 860.54359 298.3
[M+K]+ 881.47293 296.3
[M+H-H2O]+ 825.50703 280.1
[M+HCOO]- 887.50797 291.7
[M+CH3COO]- 901.52362 292.6
[M+Na-2H]- 863.48444 269.4
[M]+ 842.50922 288.7
[M]- 842.51032 288.7
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.