CID 131820410

Pe-nme(20:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C46H82NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H82NO8P/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/h7,9,13,15,19,21,25,27,31,33,44,47H,4-6,8,10-12,14,16-18,20,22-24,26,28-30,32,34-43H2,1-3H3,(H,50,51)/b9-7-,15-13-,21-19-,27-25-,33-31-
InChIKey
VDVKVWSSIABMTE-WRPJNQIKSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

807.5778 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.58508 295.1
[M+Na]+ 830.56702 299.3
[M-H]- 806.57052 287.3
[M+NH4]+ 825.61162 301.7
[M+K]+ 846.54096 301.8
[M+H-H2O]+ 790.57506 285.0
[M+HCOO]- 852.57600 296.7
[M+CH3COO]- 866.59165 298.5
[M+Na-2H]- 828.55247 273.2
[M]+ 807.57725 292.2
[M]- 807.57835 292.2
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.