PubChemLite - Pe-nme(18:3(6z,9z,12z)/20:0) (C44H82NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H82NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h13,15,19,22,26,28,42,45H,4-12,14,16-18,20-21,23-25,27,29-41H2,1-3H3,(H,48,49)/b15-13-,22-19-,28-26-

InChIKey

UCPXGIDXZMZQFH-YLAWWRMCSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate

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]+	784.58508	292.6
[M+Na]+	806.56702	296.0
[M-H]-	782.57052	283.9
[M+NH4]+	801.61162	298.6
[M+K]+	822.54096	298.6
[M+H-H2O]+	766.57506	282.6
[M+HCOO]-	828.57600	293.3
[M+CH3COO]-	842.59165	295.6
[M+Na-2H]-	804.55247	270.5
[M]+	783.57725	289.9
[M]-	783.57835	289.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.58508

292.6

[M+Na]+

806.56702

296.0

[M-H]-

782.57052

283.9

[M+NH4]+

801.61162

298.6

[M+K]+

822.54096

298.6

[M+H-H2O]+

766.57506

282.6

[M+HCOO]-

828.57600

293.3

[M+CH3COO]-

842.59165

295.6

[M+Na-2H]-

804.55247

270.5

[M]+

783.57725

289.9

[M]-

783.57835

289.9

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

Pe-nme(18:3(6z,9z,12z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe