CID 52929234

Pa(20:4(5z,8z,11z,14z)/21:0)

Structural Information

Molecular Formula
C44H79O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/C44H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,42H,3-11,13,15-17,19,21-23,25,27-29,31,33-41H2,1-2H3,(H2,47,48,49)/b14-12-,20-18-,26-24-,32-30-/t42-/m1/s1
InChIKey
PCAGHLDCMFGIBQ-MMVIJXHXSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.5513 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.55858 282.6
[M+Na]+ 789.54052 284.7
[M-H]- 765.54402 272.2
[M+NH4]+ 784.58512 287.7
[M+K]+ 805.51446 287.9
[M+H-H2O]+ 749.54856 272.6
[M+HCOO]- 811.54950 284.6
[M+CH3COO]- 825.56515 287.1
[M+Na-2H]- 787.52597 261.0
[M]+ 766.55075 280.8
[M]- 766.55185 280.8
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.