PubChemLite - Pe-nme2(18:4(6z,9z,12z,15z)/18:3(9z,12z,15z)) (C43H72NO8P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C43H72NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25,27,41H,5-6,11-12,17-18,23-24,26,28-40H2,1-4H3,(H,47,48)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-

InChIKey

PPYYCZMJAIIBCQ-LSWASNOISA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	762.50688	284.7
[M+Na]+	784.48882	292.3
[M-H]-	760.49232	281.8
[M+NH4]+	779.53342	296.1
[M+K]+	800.46276	293.1
[M+H-H2O]+	744.49686	276.9
[M+HCOO]-	806.49780	288.4
[M+CH3COO]-	820.51345	290.8
[M+Na-2H]-	782.47427	266.3
[M]+	761.49905	282.8
[M]-	761.50015	282.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.50688

284.7

[M+Na]+

784.48882

292.3

[M-H]-

760.49232

281.8

[M+NH4]+

779.53342

296.1

[M+K]+

800.46276

293.1

[M+H-H2O]+

744.49686

276.9

[M+HCOO]-

806.49780

288.4

[M+CH3COO]-

820.51345

290.8

[M+Na-2H]-

782.47427

266.3

[M]+

761.49905

282.8

[M]-

761.50015

282.8

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

Pe-nme2(18:4(6z,9z,12z,15z)/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe