CID 131821568

Pe-nme2(22:1(13z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C51H90NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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\CCCCC
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/h14,16,19-22,26,28,32,34,38,40,49H,5-13,15,17-18,23-25,27,29-31,33,35-37,39,41-48H2,1-4H3,(H,55,56)/b16-14-,21-19-,22-20-,28-26-,34-32-,40-38-
InChIKey
PJLNDAXKPUIBTN-BDPQHEILSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

875.6404 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.64768 312.4
[M+Na]+ 898.62962 316.4
[M+NH4]+ 893.67422 318.6
[M+K]+ 914.60356 318.2
[M-H]- 874.63312 303.4
[M+Na-2H]- 896.61507 310.3
[M]+ 875.63985 312.1
[M]- 875.64095 312.1
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.