CID 131821047

Pe-nme2(15:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C44H76NO8P
SMILES
CCCCCCCCCCCCCCC(=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/C44H76NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-28-26-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,25,27,31,33,42H,5-6,8,10-12,14,16-18,21,24,26,28-30,32,34-41H2,1-4H3,(H,48,49)/b9-7-,15-13-,20-19-,23-22-,27-25-,33-31-
InChIKey
UDKJBYZWZTWUBD-DVGJTWOMSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-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

777.5309 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.53818 289.4
[M+Na]+ 800.52012 296.2
[M-H]- 776.52362 285.2
[M+NH4]+ 795.56472 300.4
[M+K]+ 816.49406 297.8
[M+H-H2O]+ 760.52816 281.4
[M+HCOO]- 822.52910 291.9
[M+CH3COO]- 836.54475 294.7
[M+Na-2H]- 798.50557 270.1
[M]+ 777.53035 287.7
[M]- 777.53145 287.7
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.