CID 52922940

Pc(18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H77NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C48H76NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29-32,35,37,46H,6-7,12-13,18-19,23,27-28,33-34,36,38-45H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,32-30-,37-35-/t46-/m1/s1
InChIKey
LRGYRWJUCCOMPI-QYRRMXKSSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

826.5387 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.54598 289.5
[M+Na]+ 849.52792 295.6
[M-H]- 825.53142 288.4
[M+NH4]+ 844.57252 300.6
[M+K]+ 865.50186 296.6
[M+H-H2O]+ 809.53596 274.5
[M+HCOO]- 871.53690 299.7
[M+CH3COO]- 885.55255 290.8
[M+Na-2H]- 847.51337 270.5
[M]+ 826.53815 286.6
[M]- 826.53925 286.6
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.