CID 52929378

Pa(22:2(13z,16z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H77O8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,26,30,32,36,38,45H,3-5,7,9-10,15-16,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H2,50,51,52)/b8-6-,13-11-,14-12-,19-17-,20-18-,26-24-,32-30-,38-36-/t45-/m1/s1
InChIKey
JSBBBFSYULPXFC-XXXCZOBQSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

800.5356 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.54288 285.1
[M+Na]+ 823.52482 289.0
[M-H]- 799.52832 276.9
[M+NH4]+ 818.56942 291.4
[M+K]+ 839.49876 291.6
[M+H-H2O]+ 783.53286 275.0
[M+HCOO]- 845.53380 289.3
[M+CH3COO]- 859.54945 290.3
[M+Na-2H]- 821.51027 264.3
[M]+ 800.53505 282.8
[M]- 800.53615 282.8
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.