CID 53479214

Phosphatidylcholine(22:1/22:6)

Structural Information

Molecular Formula
C52H91NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H90NO8P/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/h9,11,15,17,20-23,27,29,33,35,39,41,50H,6-8,10,12-14,16,18-19,24-26,28,30-32,34,36-38,40,42-49H2,1-5H3/p+1/b11-9-,17-15-,22-20-,23-21-,29-27-,35-33-,41-39-/t50-/m1/s1
InChIKey
BMQZUVJDTYLGMN-FENGWBDOSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

888.64825 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.65553 303.8
[M+Na]+ 911.63747 305.9
[M+NH4]+ 906.68207 283.0
[M+K]+ 927.61141 312.9
[M-H]- 887.64097 267.5
[M+Na-2H]- 909.62292 290.3
[M]+ 888.64770 304.0
[M]- 888.64880 304.0
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.