CID 53479208

Phosphatidylcholine(22:1/22:4)

Structural Information

Molecular Formula
C52H95NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,27,29,33,35,50H,6-14,16,18-19,24-26,28,30-32,34,36-49H2,1-5H3/p+1/b17-15-,22-20-,23-21-,29-27-,35-33-/t50-/m1/s1
InChIKey
JGZULQPSNSPLFM-PJFZVEIRSA-O
Compound name
2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

892.6795 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.68678 307.8
[M+Na]+ 915.66872 309.2
[M+NH4]+ 910.71332 286.8
[M+K]+ 931.64266 315.3
[M-H]- 891.67222 269.8
[M+Na-2H]- 913.65417 293.5
[M]+ 892.67895 307.5
[M]- 892.68005 307.5
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.