CID 131823251

Pg(22:5(4z,7z,10z,13z,16z)/18:0)

Structural Information

Molecular Formula
C46H81O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C46H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,31,33,43-44,47-48H,3-10,12,14-16,18,20,23-24,26,28-30,32,34-42H2,1-2H3,(H,51,52)/b13-11-,19-17-,22-21-,27-25-,33-31-/t43-,44+/m0/s1
InChIKey
TXYJWIHOUPUYOJ-FNQUWLNJSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (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

824.55676 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.56404 292.8
[M+Na]+ 847.54598 294.0
[M+NH4]+ 842.59058 297.5
[M+K]+ 863.51992 296.3
[M-H]- 823.54948 284.0
[M+Na-2H]- 845.53143 291.3
[M]+ 824.55621 291.6
[M]- 824.55731 291.6
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.