CID 131820173

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

Structural Information

Molecular Formula
C44H76NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)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/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-
InChIKey
TWKFKYIDQXCADO-ZLLJYNJXSA-N
Compound name
[1-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-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 287.1
[M+Na]+ 800.52012 292.3
[M-H]- 776.52362 281.0
[M+NH4]+ 795.56472 294.1
[M+K]+ 816.49406 293.6
[M+H-H2O]+ 760.52816 277.3
[M+HCOO]- 822.52910 290.4
[M+CH3COO]- 836.54475 292.1
[M+Na-2H]- 798.50557 266.6
[M]+ 777.53035 283.9
[M]- 777.53145 283.9
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.