PubChemLite - [2-(6-amino-purin-7-yl)-ethoxymethyl]-phosphonic acid mono-[5-(6-amino-purin-9-yl)-4-hydroxy-2-phosphonooxymethyl-tetrahydro-furan-3-yl] ester (C18H24N10O10P2)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N=CN2CCOCP(=O)(O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O)N

InChI

InChI=1S/C18H24N10O10P2/c19-14-10-17(24-5-21-14)28(7-25-10)18-12(29)13(9(37-18)3-36-40(32,33)34)38-39(30,31)8-35-2-1-27-6-26-16-11(27)15(20)22-4-23-16/h4-7,9,12-13,18,29H,1-3,8H2,(H,30,31)(H2,19,21,24)(H2,20,22,23)(H2,32,33,34)

InChIKey

HZMBALOCWYVVPP-UHFFFAOYSA-N

Compound name

2-(6-aminopurin-7-yl)ethoxymethyl-[5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]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]+	603.12251	219.7
[M+Na]+	625.10445	225.6
[M-H]-	601.10795	208.3
[M+NH4]+	620.14905	218.3
[M+K]+	641.07839	221.1
[M+H-H2O]+	585.11249	202.5
[M+HCOO]-	647.11343	220.3
[M+CH3COO]-	661.12908	224.4
[M+Na-2H]-	623.08990	201.9
[M]+	602.11468	220.1
[M]-	602.11578	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.12251

219.7

[M+Na]+

625.10445

225.6

[M-H]-

601.10795

208.3

[M+NH4]+

620.14905

218.3

[M+K]+

641.07839

221.1

[M+H-H2O]+

585.11249

202.5

[M+HCOO]-

647.11343

220.3

[M+CH3COO]-

661.12908

224.4

[M+Na-2H]-

623.08990

201.9

[M]+

602.11468

220.1

[M]-

602.11578

220.1

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-7-yl)-ethoxymethyl]-phosphonic acid mono-[5-(6-amino-purin-9-yl)-4-hydroxy-2-phosphonooxymethyl-tetrahydro-furan-3-yl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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