PubChemLite - Pe-nme(20:0/14:0) (C40H80NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C40H80NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h38,41H,4-37H2,1-3H3,(H,44,45)

InChIKey

QAURQPNBPHXAML-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] 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]+	734.56941	286.1
[M+Na]+	756.55135	288.4
[M-H]-	732.55485	276.5
[M+NH4]+	751.59595	291.2
[M+K]+	772.52529	290.7
[M+H-H2O]+	716.55939	276.4
[M+HCOO]-	778.56033	285.8
[M+CH3COO]-	792.57598	288.7
[M+Na-2H]-	754.53680	264.1
[M]+	733.56158	283.6
[M]-	733.56268	283.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.56941

286.1

[M+Na]+

756.55135

288.4

[M-H]-

732.55485

276.5

[M+NH4]+

751.59595

291.2

[M+K]+

772.52529

290.7

[M+H-H2O]+

716.55939

276.4

[M+HCOO]-

778.56033

285.8

[M+CH3COO]-

792.57598

288.7

[M+Na-2H]-

754.53680

264.1

[M]+

733.56158

283.6

[M]-

733.56268

283.6

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

Pe-nme(20:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe