CID 52929427

Pa(22:6(4z,7z,10z,13z,16z,19z)/20:0)

Structural Information

Molecular Formula
C45H77O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C45H77O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,43H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-42H2,1-2H3,(H2,48,49,50)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-/t43-/m1/s1
InChIKey
FGZRLJSUEHBLKI-GCPIGRBMSA-N
Compound name
[(2R)-2-icosanoyloxy-3-phosphonooxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

776.5356 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.54288 282.2
[M+Na]+ 799.52482 285.2
[M-H]- 775.52832 273.0
[M+NH4]+ 794.56942 287.8
[M+K]+ 815.49876 287.9
[M+H-H2O]+ 759.53286 272.2
[M+HCOO]- 821.53380 285.5
[M+CH3COO]- 835.54945 287.4
[M+Na-2H]- 797.51027 261.2
[M]+ 776.53505 280.0
[M]- 776.53615 280.0
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.