PubChemLite - [2-(2-amino-6-hydroxy-purin-9-yl)-ethoxymethyl]-phosphonic acid mono-[2-(3,4-dimethoxy-5-oxo-dihydro-furan-2-ylidene)-ethyl] ester (C16H22N5O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H22N5O9P/c1-26-11-9(30-15(23)12(11)27-2)3-5-29-31(24,25)8-28-6-4-21-7-18-10-13(21)19-16(17)20-14(10)22/h3,7,11-12H,4-6,8H2,1-2H3,(H,24,25)(H3,17,19,20,22)/b9-3-

InChIKey

OXOSRUPTQUSXLV-OQFOIZHKSA-N

Compound name

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2Z)-2-(3,4-dimethoxy-5-oxooxolan-2-ylidene)ethoxy]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]+	460.12278	198.4
[M+Na]+	482.10472	204.6
[M-H]-	458.10822	198.8
[M+NH4]+	477.14932	203.0
[M+K]+	498.07866	204.3
[M+H-H2O]+	442.11276	187.8
[M+HCOO]-	504.11370	217.9
[M+CH3COO]-	518.12935	228.8
[M+Na-2H]-	480.09017	196.7
[M]+	459.11495	205.7
[M]-	459.11605	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.12278

198.4

[M+Na]+

482.10472

204.6

[M-H]-

458.10822

198.8

[M+NH4]+

477.14932

203.0

[M+K]+

498.07866

204.3

[M+H-H2O]+

442.11276

187.8

[M+HCOO]-

504.11370

217.9

[M+CH3COO]-

518.12935

228.8

[M+Na-2H]-

480.09017

196.7

[M]+

459.11495

205.7

[M]-

459.11605

205.7

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-hydroxy-purin-9-yl)-ethoxymethyl]-phosphonic acid mono-[2-(3,4-dimethoxy-5-oxo-dihydro-furan-2-ylidene)-ethyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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