CID 52922804

Pc(18:3(6z,9z,12z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C46H81NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24-25,27-28,30,44H,6-13,18-19,23,26,29,31-43H2,1-5H3/p+1/b16-14-,17-15-,22-20-,24-21-,27-25-,30-28-/t44-/m1/s1
InChIKey
AHOMSZWEDIDNLL-SVXFTSFPSA-O
Compound name
2-[hydroxy-[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

806.57 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.57728 289.8
[M+Na]+ 829.55922 293.8
[M-H]- 805.56272 286.2
[M+NH4]+ 824.60382 299.6
[M+K]+ 845.53316 295.9
[M+H-H2O]+ 789.56726 274.8
[M+HCOO]- 851.56820 297.5
[M+CH3COO]- 865.58385 291.1
[M+Na-2H]- 827.54467 269.6
[M]+ 806.56945 287.5
[M]- 806.57055 287.5
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.