CID 53479542

Phosphatidylcholine(24:1/24:0)

Structural Information

Molecular Formula
C56H111NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C56H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,54H,6-19,21,23-53H2,1-5H3/p+1/b22-20-/t54-/m1/s1
InChIKey
BNBYJCYFXMLSKO-CVSYDIHQSA-O
Compound name
2-[hydroxy-[(2R)-2-tetracosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

956.80475 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.81203 330.0
[M+Na]+ 979.79397 329.1
[M-H]- 955.79747 318.5
[M+NH4]+ 974.83857 338.1
[M+K]+ 995.76791 337.8
[M+H-H2O]+ 939.80201 313.8
[M+HCOO]- 1001.8030 329.8
[M+CH3COO]- 1015.8186 323.0
[M+Na-2H]- 977.77942 303.6
[M]+ 956.80420 330.0
[M]- 956.80530 330.0
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.