CID 52929433

Pa(22:6(4z,7z,10z,13z,16z,19z)/21:0)

Structural Information

Molecular Formula
C46H79O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/C46H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-45(47)52-42-44(43-53-55(49,50)51)54-46(48)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,44H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-43H2,1-2H3,(H2,49,50,51)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-/t44-/m1/s1
InChIKey
HIFCMSUSRKERGZ-QPDRNLTCSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] (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

790.5513 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.55858 285.3
[M+Na]+ 813.54052 288.2
[M-H]- 789.54402 275.8
[M+NH4]+ 808.58512 290.9
[M+K]+ 829.51446 291.3
[M+H-H2O]+ 773.54856 275.2
[M+HCOO]- 835.54950 288.2
[M+CH3COO]- 849.56515 290.0
[M+Na-2H]- 811.52597 263.9
[M]+ 790.55075 283.3
[M]- 790.55185 283.3
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.