CID 52927076

Pg(22:4(7z,10z,13z,16z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C48H77O10P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
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/h6,8,11-14,17-20,22,24,26-29,32,34,45-46,49-50H,3-5,7,9-10,15-16,21,23,25,30-31,33,35-44H2,1-2H3,(H,53,54)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-/t45-,46+/m0/s1
InChIKey
BYLGNJOKEAKJFO-CIHNGRDBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.52545 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.53273 292.0
[M+Na]+ 867.51467 294.8
[M-H]- 843.51817 286.5
[M+NH4]+ 862.55927 299.4
[M+K]+ 883.48861 297.7
[M+H-H2O]+ 827.52271 281.5
[M+HCOO]- 889.52365 292.4
[M+CH3COO]- 903.53930 293.7
[M+Na-2H]- 865.50012 270.4
[M]+ 844.52490 290.3
[M]- 844.52600 290.3
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.