CID 131820548

Pe-nme(20:4(5z,8z,11z,14z)/20:2(11z,14z))

Structural Information

Molecular Formula
C46H80NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC
InChI
InChI=1S/C46H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24,26,30,32,44,47H,4-11,16-17,22-23,25,27-29,31,33-43H2,1-3H3,(H,50,51)/b14-12-,15-13-,20-18-,21-19-,26-24-,32-30-
InChIKey
LPIFXPWATARUCK-BVFGSNMZSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

805.56213 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.56941 293.3
[M+Na]+ 828.55135 298.2
[M-H]- 804.55485 286.4
[M+NH4]+ 823.59595 300.3
[M+K]+ 844.52529 300.2
[M+H-H2O]+ 788.55939 283.3
[M+HCOO]- 850.56033 295.8
[M+CH3COO]- 864.57598 297.4
[M+Na-2H]- 826.53680 272.0
[M]+ 805.56158 290.3
[M]- 805.56268 290.3
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.