PubChemLite - Pe-nme2(24:0/20:0) (C51H102NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C51H102NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-2/h49H,5-48H2,1-4H3,(H,55,56)

InChIKey

PXTFTYYVMLQBJF-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] tetracosanoate

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]+	888.74158	322.1
[M+Na]+	910.72352	324.0
[M-H]-	886.72702	310.3
[M+NH4]+	905.76812	331.1
[M+K]+	926.69746	331.5
[M+H-H2O]+	870.73156	313.2
[M+HCOO]-	932.73250	316.9
[M+CH3COO]-	946.74815	319.4
[M+Na-2H]-	908.70897	297.3
[M]+	887.73375	322.6
[M]-	887.73485	322.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

888.74158

322.1

[M+Na]+

910.72352

324.0

[M-H]-

886.72702

310.3

[M+NH4]+

905.76812

331.1

[M+K]+

926.69746

331.5

[M+H-H2O]+

870.73156

313.2

[M+HCOO]-

932.73250

316.9

[M+CH3COO]-

946.74815

319.4

[M+Na-2H]-

908.70897

297.3

[M]+

887.73375

322.6

[M]-

887.73485

322.6

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

Pe-nme2(24:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe