CID 52922343

Pc(15:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H79NO8P
SMILES
CCCCCCCCCCCCCCC(=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/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32-/t43-/m1/s1
InChIKey
GEINPYKZLFHHIL-HEXXMCQTSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

792.5543 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.56158 285.0
[M+Na]+ 815.54352 288.1
[M+NH4]+ 810.58812 262.2
[M+K]+ 831.51746 295.3
[M-H]- 791.54702 280.0
[M+Na-2H]- 813.52897 273.4
[M]+ 792.55375 285.7
[M]- 792.55485 285.7
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.