PubChemLite - Pe-nme2(24:0/22:0) (C53H106NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54(3)4)62-53(56)46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-2/h51H,5-50H2,1-4H3,(H,57,58)

InChIKey

XEOQPQLQVDLLRX-UHFFFAOYSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-docosanoyloxypropyl] 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]+	916.77288	328.1
[M+Na]+	938.75482	329.7
[M-H]-	914.75832	315.6
[M+NH4]+	933.79942	337.1
[M+K]+	954.72876	337.9
[M+H-H2O]+	898.76286	319.0
[M+HCOO]-	960.76380	322.1
[M+CH3COO]-	974.77945	324.2
[M+Na-2H]-	936.74027	302.6
[M]+	915.76505	328.9
[M]-	915.76615	328.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

916.77288

328.1

[M+Na]+

938.75482

329.7

[M-H]-

914.75832

315.6

[M+NH4]+

933.79942

337.1

[M+K]+

954.72876

337.9

[M+H-H2O]+

898.76286

319.0

[M+HCOO]-

960.76380

322.1

[M+CH3COO]-

974.77945

324.2

[M+Na-2H]-

936.74027

302.6

[M]+

915.76505

328.9

[M]-

915.76615

328.9

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

Pe-nme2(24:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe