CID 52927091

Pg(22:6(4z,7z,10z,13z,16z,19z)/17:2(9z,12z))

Structural Information

Molecular Formula
C45H73O10P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=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/C45H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,42-43,46-47H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-41H2,1-2H3,(H,50,51)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t42-,43+/m0/s1
InChIKey
YNVRHJQTQGOZGP-DWRHGDHUSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.49414 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.50142 284.4
[M+Na]+ 827.48336 287.1
[M-H]- 803.48686 279.3
[M+NH4]+ 822.52796 291.5
[M+K]+ 843.45730 289.2
[M+H-H2O]+ 787.49140 274.2
[M+HCOO]- 849.49234 285.1
[M+CH3COO]- 863.50799 286.9
[M+Na-2H]- 825.46881 263.4
[M]+ 804.49359 282.5
[M]- 804.49469 282.5
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.