PubChemLite - Pe-nme2(24:0/24:0) (C55H110NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H110NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h53H,5-52H2,1-4H3,(H,59,60)

InChIKey

ZHPAKNHWUTZNPY-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] 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]+	944.80422	334.0
[M+Na]+	966.78616	335.2
[M-H]-	942.78966	320.7
[M+NH4]+	961.83076	343.0
[M+K]+	982.76010	344.3
[M+H-H2O]+	926.79420	324.7
[M+HCOO]-	988.79514	327.3
[M+CH3COO]-	1002.8108	329.0
[M+Na-2H]-	964.77161	307.8
[M]+	943.79639	335.2
[M]-	943.79749	335.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

944.80422

334.0

[M+Na]+

966.78616

335.2

[M-H]-

942.78966

320.7

[M+NH4]+

961.83076

343.0

[M+K]+

982.76010

344.3

[M+H-H2O]+

926.79420

324.7

[M+HCOO]-

988.79514

327.3

[M+CH3COO]-

1002.8108

329.0

[M+Na-2H]-

964.77161

307.8

[M]+

943.79639

335.2

[M]-

943.79749

335.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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