CID 53479264

Phosphatidylcholine(22:4/24:0)

Structural Information

Molecular Formula
C54H101NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C54H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,30,34,36,52H,6-14,16,18-20,22,24-27,29,31-33,35,37-51H2,1-5H3/p+1/b17-15-,23-21-,30-28-,36-34-/t52-/m1/s1
InChIKey
SSOYIZGLVBAOME-BXUYFRJASA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

922.7265 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.73378 315.3
[M+Na]+ 945.71572 316.2
[M+NH4]+ 940.76032 294.9
[M+K]+ 961.68966 321.5
[M-H]- 921.71922 276.5
[M+Na-2H]- 943.70117 300.1
[M]+ 922.72595 314.6
[M]- 922.72705 314.6
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.