CID 53479324

Pc(22:5(4z,7z,10z,13z,16z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C52H85NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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\CCCCC
InChI
InChI=1S/C52H84NO8P/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/h14-17,20-23,26-29,32-35,38-41,50H,6-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-/t50-/m1/s1
InChIKey
XEIXOZPOEUOVNQ-FYOVADIISA-O
Compound name
2-[[(2R)-2,3-bis[[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

882.60126 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.60854 301.3
[M+Na]+ 905.59048 306.7
[M-H]- 881.59398 298.8
[M+NH4]+ 900.63508 312.4
[M+K]+ 921.56442 309.4
[M+H-H2O]+ 865.59852 286.0
[M+HCOO]- 927.59946 310.0
[M+CH3COO]- 941.61511 301.3
[M+Na-2H]- 903.57593 280.9
[M]+ 882.60071 299.0
[M]- 882.60181 299.0
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.