PubChemLite - 2-(2-amino-6-oxo-1h-purin-9-yl)ethoxymethyl-[(z)-(3,4-dimethoxy-5-oxo-2-furylidene)methoxy]phosphinic acid (C15H18N5O9P)

Structural Information

Molecular Formula

SMILES

COC\1=C(C(=O)O/C1=C\OP(=O)(COCCN2C=NC3=C2N=C(NC3=O)N)O)OC

InChI

InChI=1S/C15H18N5O9P/c1-25-10-8(29-14(22)11(10)26-2)5-28-30(23,24)7-27-4-3-20-6-17-9-12(20)18-15(16)19-13(9)21/h5-6H,3-4,7H2,1-2H3,(H,23,24)(H3,16,18,19,21)/b8-5-

InChIKey

JNPKNLHGQDWNOG-YVMONPNESA-N

Compound name

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methoxy]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]+	444.09151	193.6
[M+Na]+	466.07345	201.1
[M-H]-	442.07695	194.6
[M+NH4]+	461.11805	198.9
[M+K]+	482.04739	200.8
[M+H-H2O]+	426.08149	183.1
[M+HCOO]-	488.08243	214.8
[M+CH3COO]-	502.09808	225.5
[M+Na-2H]-	464.05890	193.1
[M]+	443.08368	201.8
[M]-	443.08478	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.09151

193.6

[M+Na]+

466.07345

201.1

[M-H]-

442.07695

194.6

[M+NH4]+

461.11805

198.9

[M+K]+

482.04739

200.8

[M+H-H2O]+

426.08149

183.1

[M+HCOO]-

488.08243

214.8

[M+CH3COO]-

502.09808

225.5

[M+Na-2H]-

464.05890

193.1

[M]+

443.08368

201.8

[M]-

443.08478

201.8

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

2-(2-amino-6-oxo-1h-purin-9-yl)ethoxymethyl-[(z)-(3,4-dimethoxy-5-oxo-2-furylidene)methoxy]phosphinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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