CID 53479234

Phosphatidylcholine(22:2/22:1)

Structural Information

Molecular Formula
C52H99NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C52H98NO8P/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/h14,16,20-23,50H,6-13,15,17-19,24-49H2,1-5H3/p+1/b16-14-,22-20-,23-21-/t50-/m1/s1
InChIKey
SVTIBAWRCVYWJJ-NOIFZESZSA-O
Compound name
2-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

896.7108 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.71808 311.7
[M+Na]+ 919.70002 312.6
[M+NH4]+ 914.74462 290.5
[M+K]+ 935.67396 317.7
[M-H]- 895.70352 271.9
[M+Na-2H]- 917.68547 296.8
[M]+ 896.71025 311.0
[M]- 896.71135 311.0
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.