PubChemLite - [2-(6-amino-purin-9-yl)-ethoxymethyl]-phosphonic acid mono-[2-(3,4-dimethoxy-5-oxo-dihydro-furan-2-ylidene)-ethyl] ester (C16H22N5O8P)

Structural Information

Molecular Formula

SMILES

COC\1C(C(=O)O/C1=C\COP(=O)(COCCN2C=NC3=C(N=CN=C32)N)O)OC

InChI

InChI=1S/C16H22N5O8P/c1-25-12-10(29-16(22)13(12)26-2)3-5-28-30(23,24)9-27-6-4-21-8-20-11-14(17)18-7-19-15(11)21/h3,7-8,12-13H,4-6,9H2,1-2H3,(H,23,24)(H2,17,18,19)/b10-3-

InChIKey

MALOXUBDBAWJGE-KMKOMSMNSA-N

Compound name

2-(6-aminopurin-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]+	444.12788	196.3
[M+Na]+	466.10982	202.4
[M-H]-	442.11332	197.6
[M+NH4]+	461.15442	202.2
[M+K]+	482.08376	202.5
[M+H-H2O]+	426.11786	185.2
[M+HCOO]-	488.11880	217.2
[M+CH3COO]-	502.13445	227.4
[M+Na-2H]-	464.09527	195.2
[M]+	443.12005	204.4
[M]-	443.12115	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.12788

196.3

[M+Na]+

466.10982

202.4

[M-H]-

442.11332

197.6

[M+NH4]+

461.15442

202.2

[M+K]+

482.08376

202.5

[M+H-H2O]+

426.11786

185.2

[M+HCOO]-

488.11880

217.2

[M+CH3COO]-

502.13445

227.4

[M+Na-2H]-

464.09527

195.2

[M]+

443.12005

204.4

[M]-

443.12115

204.4

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

[2-(6-amino-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

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