CID 131821653

Dtxsid401343780

Structural Information

Molecular Formula
C51H80NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCCN(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/C51H80NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h8,10,13-16,19-22,25-28,31-34,37-40,49H,5-7,9,11-12,17-18,23-24,29-30,35-36,41-48H2,1-4H3,(H,55,56)/b10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,39-37-,40-38-
InChIKey
FIHUSQPJLZPMRK-XJTOTAQUSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

865.56213 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.56941 302.6
[M+Na]+ 888.55135 308.9
[M+NH4]+ 883.59595 309.0
[M+K]+ 904.52529 310.0
[M-H]- 864.55485 297.6
[M+Na-2H]- 886.53680 302.7
[M]+ 865.56158 303.9
[M]- 865.56268 303.9
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.