CID 53479470

Phosphatidylcholine(24:0/22:4)

Structural Information

Molecular Formula
C54H101NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C54H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,31,35,37,52H,6-14,16,18-20,22,24-27,29-30,32-34,36,38-51H2,1-5H3/p+1/b17-15-,23-21-,31-28-,37-35-/t52-/m1/s1
InChIKey
LMQDDSJZOXQNEU-XTEQLSQDSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-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 317.6
[M+Na]+ 945.71572 319.0
[M-H]- 921.71922 309.4
[M+NH4]+ 940.76032 326.7
[M+K]+ 961.68966 325.4
[M+H-H2O]+ 905.72376 301.8
[M+HCOO]- 967.72470 320.7
[M+CH3COO]- 981.74035 314.3
[M+Na-2H]- 943.70117 293.5
[M]+ 922.72595 316.8
[M]- 922.72705 316.8
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.