CID 52922990

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

Structural Information

Molecular Formula
C49H87NO8P
SMILES
CCCCCCCCCCCCCCCCCCC(=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/C49H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,30,32,36,38,47H,6-7,9,11-13,15,17-19,21,23-24,27-29,31,33-35,37,39-46H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,32-30-,38-36-/t47-/m1/s1
InChIKey
MCBZZOAHAMROOU-AESBSKNGSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.61694 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.62422 298.9
[M+Na]+ 871.60616 302.5
[M-H]- 847.60966 294.2
[M+NH4]+ 866.65076 308.7
[M+K]+ 887.58010 305.8
[M+H-H2O]+ 831.61420 283.7
[M+HCOO]- 893.61514 305.5
[M+CH3COO]- 907.63079 299.0
[M+Na-2H]- 869.59161 277.6
[M]+ 848.61639 297.0
[M]- 848.61749 297.0
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.