PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/18:3(6z,9z,12z)) (C44H72NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H72NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-20,22-24,27-30,42,45H,4-5,7,9-11,16-17,21,25-26,31-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,15-13-,20-18-,22-19-,24-23-,29-27-,30-28-

InChIKey

LGLGZGPGIUCVFN-IJBKTABFSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	774.50688	284.0
[M+Na]+	796.48882	290.4
[M-H]-	772.49232	279.5
[M+NH4]+	791.53342	291.7
[M+K]+	812.46276	290.7
[M+H-H2O]+	756.49686	274.3
[M+HCOO]-	818.49780	288.9
[M+CH3COO]-	832.51345	289.7
[M+Na-2H]-	794.47427	264.4
[M]+	773.49905	280.3
[M]-	773.50015	280.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.50688

284.0

[M+Na]+

796.48882

290.4

[M-H]-

772.49232

279.5

[M+NH4]+

791.53342

291.7

[M+K]+

812.46276

290.7

[M+H-H2O]+

756.49686

274.3

[M+HCOO]-

818.49780

288.9

[M+CH3COO]-

832.51345

289.7

[M+Na-2H]-

794.47427

264.4

[M]+

773.49905

280.3

[M]-

773.50015

280.3

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe