CID 131821540

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

Structural Information

Molecular Formula
C51H94NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C51H94NO8P/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/h14,16,20,22,26,28,32,34,49H,5-13,15,17-19,21,23-25,27,29-31,33,35-48H2,1-4H3,(H,55,56)/b16-14-,22-20-,28-26-,34-32-
InChIKey
HEPWDFFGPOECJO-CDNBUOKMSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

879.6717 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.67898 314.1
[M+Na]+ 902.66092 318.5
[M-H]- 878.66442 305.7
[M+NH4]+ 897.70552 324.4
[M+K]+ 918.63486 324.1
[M+H-H2O]+ 862.66896 305.4
[M+HCOO]- 924.66990 312.3
[M+CH3COO]- 938.68555 315.0
[M+Na-2H]- 900.64637 291.3
[M]+ 879.67115 313.9
[M]- 879.67225 313.9
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.