CID 53478632

Pc(14:1(9z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C44H77NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,31,33,42H,6-12,17-18,21,24,26,28-30,32,34-41H2,1-5H3/p+1/b15-13-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1
InChIKey
KFMGBOJDAOKOJL-OBYOARCJSA-O
Compound name
2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

778.5387 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.54598 282.0
[M+Na]+ 801.52792 285.2
[M+NH4]+ 796.57252 258.9
[M+K]+ 817.50186 292.5
[M-H]- 777.53142 277.0
[M+Na-2H]- 799.51337 270.6
[M]+ 778.53815 282.7
[M]- 778.53925 282.7
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.