CID 52929434

Pa(22:6(4z,7z,10z,13z,16z,19z)/22:0)

Structural Information

Molecular Formula
C47H81O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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)O
InChI
InChI=1S/C47H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,45H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-44H2,1-2H3,(H2,50,51,52)/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t45-/m1/s1
InChIKey
MOLMIQOPLCIYFZ-ZMJIKKQJSA-N
Compound name
[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

804.5669 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.57418 290.6
[M+Na]+ 827.55612 292.9
[M+NH4]+ 822.60072 294.2
[M+K]+ 843.53006 294.4
[M-H]- 803.55962 279.9
[M+Na-2H]- 825.54157 289.0
[M]+ 804.56635 289.0
[M]- 804.56745 289.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.