PubChemLite - Pe-nme(18:4(6z,9z,12z,15z)/20:0) (C44H80NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H80NO8P/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/h7,9,13,15,19,22,26,28,42,45H,4-6,8,10-12,14,16-18,20-21,23-25,27,29-41H2,1-3H3,(H,48,49)/b9-7-,15-13-,22-19-,28-26-

InChIKey

KMBDIZCBVUDMAF-VWGBBBJSSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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]+	782.56941	290.7
[M+Na]+	804.55135	294.7
[M-H]-	780.55485	282.9
[M+NH4]+	799.59595	297.0
[M+K]+	820.52529	296.8
[M+H-H2O]+	764.55939	280.8
[M+HCOO]-	826.56033	292.2
[M+CH3COO]-	840.57598	294.5
[M+Na-2H]-	802.53680	269.1
[M]+	781.56158	287.8
[M]-	781.56268	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.56941

290.7

[M+Na]+

804.55135

294.7

[M-H]-

780.55485

282.9

[M+NH4]+

799.59595

297.0

[M+K]+

820.52529

296.8

[M+H-H2O]+

764.55939

280.8

[M+HCOO]-

826.56033

292.2

[M+CH3COO]-

840.57598

294.5

[M+Na-2H]-

802.53680

269.1

[M]+

781.56158

287.8

[M]-

781.56268

287.8

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

Pe-nme(18:4(6z,9z,12z,15z)/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe