CID 53479266

Phosphatidylcholine(22:4/24:1)

Structural Information

Molecular Formula
C54H99NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C54H98NO8P/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/h15,17,20-23,28,30,34,36,52H,6-14,16,18-19,24-27,29,31-33,35,37-51H2,1-5H3/p+1/b17-15-,22-20-,23-21-,30-28-,36-34-/t52-/m1/s1
InChIKey
RDVPCWQGFINSTH-DOHKHGPWSA-O
Compound name
2-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

920.7108 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.71808 313.4
[M+Na]+ 943.70002 314.5
[M+NH4]+ 938.74462 293.1
[M+K]+ 959.67396 320.3
[M-H]- 919.70352 275.4
[M+Na-2H]- 941.68547 298.5
[M]+ 920.71025 312.9
[M]- 920.71135 312.9
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.