CID 52929236

Pa(20:4(5z,8z,11z,14z)/22:1(11z))

Structural Information

Molecular Formula
C45H79O8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C45H79O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20-22,25,27,31,33,43H,3-11,13,15-17,19,23-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-,22-21-,27-25-,33-31-/t43-/m1/s1
InChIKey
JRHBULYZNDHPIW-KGECWTQBSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.5513 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.55858 283.9
[M+Na]+ 801.54052 286.4
[M-H]- 777.54402 274.0
[M+NH4]+ 796.58512 289.3
[M+K]+ 817.51446 289.6
[M+H-H2O]+ 761.54856 273.9
[M+HCOO]- 823.54950 286.4
[M+CH3COO]- 837.56515 288.6
[M+Na-2H]- 799.52597 262.4
[M]+ 778.55075 282.0
[M]- 778.55185 282.0
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.