PubChemLite - Bis{[2-(6-amino-9h-purin-9-yl)ethoxy]methyl}diphosphonic acid (C16H22N10O7P2)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)OP(=O)(COCCN3C=NC4=C(N=CN=C43)N)O)N

InChI

InChI=1S/C16H22N10O7P2/c17-13-11-15(21-5-19-13)25(7-23-11)1-3-31-9-34(27,28)33-35(29,30)10-32-4-2-26-8-24-12-14(18)20-6-22-16(12)26/h5-8H,1-4,9-10H2,(H,27,28)(H,29,30)(H2,17,19,21)(H2,18,20,22)

InChIKey

JVXQIFYUQDXZBO-UHFFFAOYSA-N

Compound name

2-(6-aminopurin-9-yl)ethoxymethyl-[2-(6-aminopurin-9-yl)ethoxymethyl-hydroxyphosphoryl]oxyphosphinic 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]+	529.12208	210.8
[M+Na]+	551.10402	214.7
[M-H]-	527.10752	207.0
[M+NH4]+	546.14862	208.8
[M+K]+	567.07796	214.1
[M+H-H2O]+	511.11206	196.3
[M+HCOO]-	573.11300	231.1
[M+CH3COO]-	587.12865	243.2
[M+Na-2H]-	549.08947	213.3
[M]+	528.11425	215.7
[M]-	528.11535	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.12208

210.8

[M+Na]+

551.10402

214.7

[M-H]-

527.10752

207.0

[M+NH4]+

546.14862

208.8

[M+K]+

567.07796

214.1

[M+H-H2O]+

511.11206

196.3

[M+HCOO]-

573.11300

231.1

[M+CH3COO]-

587.12865

243.2

[M+Na-2H]-

549.08947

213.3

[M]+

528.11425

215.7

[M]-

528.11535

215.7

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

Bis{[2-(6-amino-9h-purin-9-yl)ethoxy]methyl}diphosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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