CID 131821589

Pe-nme2(22:2(13z,16z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C49H88NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H88NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3)4)58-49(52)42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,28,30,47H,5-12,17-18,23-27,29,31-46H2,1-4H3,(H,53,54)/b15-13-,16-14-,21-19-,22-20-,30-28-
InChIKey
LXECDBQLFVZCJR-HXUVYYGNSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

849.62476 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.63204 307.7
[M+Na]+ 872.61398 311.5
[M+NH4]+ 867.65858 314.0
[M+K]+ 888.58792 313.1
[M-H]- 848.61748 298.7
[M+Na-2H]- 870.59943 305.9
[M]+ 849.62421 307.4
[M]- 849.62531 307.4
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.