CID 131821624

Pe-nme2(22:4(7z,10z,13z,16z)/22:2(13z,16z))

Structural Information

Molecular Formula
C51H90NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C51H90NO8P/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/h13-16,19-22,25,27,31,33,49H,5-12,17-18,23-24,26,28-30,32,34-48H2,1-4H3,(H,55,56)/b15-13-,16-14-,21-19-,22-20-,27-25-,33-31-
InChIKey
MTDCCKGXXDAOEN-PXUUNJHHSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

875.6404 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.64768 310.7
[M+Na]+ 898.62962 316.3
[M-H]- 874.63312 303.9
[M+NH4]+ 893.67422 321.6
[M+K]+ 914.60356 320.9
[M+H-H2O]+ 858.63766 302.1
[M+HCOO]- 920.63860 310.6
[M+CH3COO]- 934.65425 312.8
[M+Na-2H]- 896.61507 288.9
[M]+ 875.63985 310.0
[M]- 875.64095 310.0
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.