CID 131821313

Pe-nme2(20:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H88NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H88NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7,9,13,15,19,21,24,26,30,32,47H,5-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,26-24-,32-30-
InChIKey
UECNZQLPVIYVHV-GUWKAZHKSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

849.62476 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.63204 306.4
[M+Na]+ 872.61398 311.7
[M-H]- 848.61748 299.5
[M+NH4]+ 867.65858 317.0
[M+K]+ 888.58792 315.9
[M+H-H2O]+ 832.62202 297.9
[M+HCOO]- 894.62296 306.1
[M+CH3COO]- 908.63861 308.8
[M+Na-2H]- 870.59943 284.8
[M]+ 849.62421 305.6
[M]- 849.62531 305.6
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.