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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

YBJOEPPKGBHOIW-UHFFFAOYSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-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]+	734.56941	285.5
[M+Na]+	756.55135	288.0
[M+NH4]+	751.59595	290.6
[M+K]+	772.52529	288.4
[M-H]-	732.55485	274.6
[M+Na-2H]-	754.53680	284.2
[M]+	733.56158	283.9
[M]-	733.56268	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

734.56941

285.5

[M+Na]+

756.55135

288.0

[M+NH4]+

751.59595

290.6

[M+K]+

772.52529

288.4

[M-H]-

732.55485

274.6

[M+Na-2H]-

754.53680

284.2

[M]+

733.56158

283.9

[M]-

733.56268

283.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe