CID 52928636

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

Structural Information

Molecular Formula
C47H81O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C47H81O8P/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/h6,8,12,14,18,20,24,26,30,32,36,38,45H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-44H2,1-2H3,(H2,50,51,52)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-/t45-/m1/s1
InChIKey
APVRUZYAJBXSFA-RWEKDQPZSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

804.5669 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.57418 288.4
[M+Na]+ 827.55612 291.1
[M-H]- 803.55962 278.5
[M+NH4]+ 822.60072 294.0
[M+K]+ 843.53006 294.6
[M+H-H2O]+ 787.56416 278.2
[M+HCOO]- 849.56510 290.9
[M+CH3COO]- 863.58075 292.7
[M+Na-2H]- 825.54157 266.6
[M]+ 804.56635 286.5
[M]- 804.56745 286.5
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.