PubChemLite - Dtxsid701344806 (C54H108NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C54H108NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55-3)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h52,55H,4-51H2,1-3H3,(H,58,59)

InChIKey

RQLNNBULHTZQOE-UHFFFAOYSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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]+	930.78853	329.4
[M+Na]+	952.77047	329.2
[M-H]-	928.77397	314.4
[M+NH4]+	947.81507	334.4
[M+K]+	968.74441	337.4
[M+H-H2O]+	912.77851	318.3
[M+HCOO]-	974.77945	323.8
[M+CH3COO]-	988.79510	324.1
[M+Na-2H]-	950.75592	302.1
[M]+	929.78070	328.7
[M]-	929.78180	328.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

930.78853

329.4

[M+Na]+

952.77047

329.2

[M-H]-

928.77397

314.4

[M+NH4]+

947.81507

334.4

[M+K]+

968.74441

337.4

[M+H-H2O]+

912.77851

318.3

[M+HCOO]-

974.77945

323.8

[M+CH3COO]-

988.79510

324.1

[M+Na-2H]-

950.75592

302.1

[M]+

929.78070

328.7

[M]-

929.78180

328.7

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

Dtxsid701344806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe