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 296.7
[M+Na]+ 872.52012 304.6
[M-H]- 848.52362 293.3
[M+NH4]+ 867.56472 305.7
[M+K]+ 888.49406 305.4
[M+H-H2O]+ 832.52816 286.7
[M+HCOO]- 894.52910 302.7
[M+CH3COO]- 908.54475 300.9
[M+Na-2H]- 870.50557 276.8
[M]+ 849.53035 293.0
[M]- 849.53145 293.0
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.