CID 52929118

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

Structural Information

Molecular Formula
C45H81O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H81O8P/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/h11,13,17,19,22,24,28,30,43H,3-10,12,14-16,18,20-21,23,25-27,29,31-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,24-22-,30-28-/t43-/m1/s1
InChIKey
YFVWSPJEYXISJN-ZGEKSSNVSA-N
Compound name
[(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.5669 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.57418 287.9
[M+Na]+ 803.55612 289.4
[M+NH4]+ 798.60072 291.5
[M+K]+ 819.53006 290.9
[M-H]- 779.55962 276.3
[M+Na-2H]- 801.54157 286.0
[M]+ 780.56635 285.9
[M]- 780.56745 285.9
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.