PubChemLite - Pe-nme(22:4(7z,10z,13z,16z)/24:0) (C52H96NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C52H96NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,26,28,32,34,50,53H,4-12,14,16-18,20,22-25,27,29-31,33,35-49H2,1-3H3,(H,56,57)/b15-13-,21-19-,28-26-,34-32-

InChIKey

CEUYZBRRUGJGSH-XRBRIQSJSA-N

Compound name

[1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] tetracosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	894.69468	315.0
[M+Na]+	916.67662	317.6
[M-H]-	892.68012	304.1
[M+NH4]+	911.72122	321.2
[M+K]+	932.65056	323.1
[M+H-H2O]+	876.68466	304.4
[M+HCOO]-	938.68560	313.5
[M+CH3COO]-	952.70125	315.1
[M+Na-2H]-	914.66207	290.5
[M]+	893.68685	313.2
[M]-	893.68795	313.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

894.69468

315.0

[M+Na]+

916.67662

317.6

[M-H]-

892.68012

304.1

[M+NH4]+

911.72122

321.2

[M+K]+

932.65056

323.1

[M+H-H2O]+

876.68466

304.4

[M+HCOO]-

938.68560

313.5

[M+CH3COO]-

952.70125

315.1

[M+Na-2H]-

914.66207

290.5

[M]+

893.68685

313.2

[M]-

893.68795

313.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe-nme(22:4(7z,10z,13z,16z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe