CID 53478932

Phosphatidylcholine(20:2/24:0)

Structural Information

Molecular Formula
C52H101NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,50H,6-14,16,18-20,22,24-49H2,1-5H3/p+1/b17-15-,23-21-/t50-/m1/s1
InChIKey
AXKQBIMXEGGBCK-UEGPNLPGSA-O
Compound name
2-[hydroxy-[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

898.7265 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.73378 316.0
[M+Na]+ 921.71572 316.5
[M-H]- 897.71922 306.8
[M+NH4]+ 916.76032 324.4
[M+K]+ 937.68966 323.0
[M+H-H2O]+ 881.72376 300.2
[M+HCOO]- 943.72470 318.1
[M+CH3COO]- 957.74035 311.9
[M+Na-2H]- 919.70117 291.5
[M]+ 898.72595 315.2
[M]- 898.72705 315.2
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.