CID 131820810

Dtxsid201344706

Structural Information

Molecular Formula
C50H76NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,36-39,48,51H,4-5,10-11,16-17,22-23,28-29,34-35,40-47H2,1-3H3,(H,54,55)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,38-36-,39-37-
InChIKey
FTYLQNVBUADHPM-YVRWGPLWSA-N
Compound name
[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

849.5309 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.53818 294.7
[M+Na]+ 872.52012 301.7
[M+NH4]+ 867.56472 299.6
[M+K]+ 888.49406 302.3
[M-H]- 848.52362 289.8
[M+Na-2H]- 870.50557 295.2
[M]+ 849.53035 295.8
[M]- 849.53145 295.8
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.