CID 131821314

Pe-nme2(20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H86NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C49H86NO8P/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/h7,9,13,15,19,21,24,26,30,32,36,38,47H,5-6,8,10-12,14,16-18,20,22-23,25,27-29,31,33-35,37,39-46H2,1-4H3,(H,53,54)/b9-7-,15-13-,21-19-,26-24-,32-30-,38-36-
InChIKey
CZGOQHHMKQROMK-ZWGGRNQZSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (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

847.60913 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.61641 305.8
[M+Na]+ 870.59835 310.0
[M+NH4]+ 865.64295 312.1
[M+K]+ 886.57229 311.5
[M-H]- 846.60185 297.5
[M+Na-2H]- 868.58380 304.3
[M]+ 847.60858 305.7
[M]- 847.60968 305.7
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.