PubChemLite - Ode-ppmg (C29H54N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOP(=O)(CCCOCN1C=NC2=C1N=C(NC2=O)N)O

InChI

InChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-38-21-22-40-41(36,37)23-18-20-39-25-34-24-31-26-27(34)32-29(30)33-28(26)35/h24H,2-23,25H2,1H3,(H,36,37)(H3,30,32,33,35)

InChIKey

ZQHBSGOXGUAWJG-UHFFFAOYSA-N

Compound name

3-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl-(2-octadecoxyethoxy)phosphinic acid

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]+	600.38844	251.3
[M+Na]+	622.37038	250.7
[M-H]-	598.37388	244.0
[M+NH4]+	617.41498	249.9
[M+K]+	638.34432	245.3
[M+H-H2O]+	582.37842	237.0
[M+HCOO]-	644.37936	267.4
[M+CH3COO]-	658.39501	259.2
[M+Na-2H]-	620.35583	246.2
[M]+	599.38061	263.2
[M]-	599.38171	263.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.38844

251.3

[M+Na]+

622.37038

250.7

[M-H]-

598.37388

244.0

[M+NH4]+

617.41498

249.9

[M+K]+

638.34432

245.3

[M+H-H2O]+

582.37842

237.0

[M+HCOO]-

644.37936

267.4

[M+CH3COO]-

658.39501

259.2

[M+Na-2H]-

620.35583

246.2

[M]+

599.38061

263.2

[M]-

599.38171

263.2

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

Ode-ppmg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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