CID 5313114

Pc(14:0/22:6)

Structural Information

Molecular Formula
C44H77NO8P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,31,33,42H,6-7,9,11-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/p+1/b10-8-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1
InChIKey
HAIPHKFLSXSDAN-BLOCXYQCSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

7
Patents

778.5387 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.54598 283.5
[M+Na]+ 801.52792 288.0
[M-H]- 777.53142 280.7
[M+NH4]+ 796.57252 293.4
[M+K]+ 817.50186 289.2
[M+H-H2O]+ 761.53596 268.7
[M+HCOO]- 823.53690 292.0
[M+CH3COO]- 837.55255 285.8
[M+Na-2H]- 799.51337 264.1
[M]+ 778.53815 281.1
[M]- 778.53925 281.1
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

patents stripe