PubChemLite - Schembl29379447 (C20H26N10O13P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O

InChI

InChI=1S/C20H26N10O13P2/c21-19-25-15-13(17(32)27-19)23-5-29(15)11-1-7(31)9(41-11)3-40-45(37,38)43-8-2-12(42-10(8)4-39-44(34,35)36)30-6-24-14-16(30)26-20(22)28-18(14)33/h5-12,31H,1-4H2,(H,37,38)(H2,34,35,36)(H3,21,25,27,32)(H3,22,26,28,33)

InChIKey

FHNURBISTWFIJX-UHFFFAOYSA-N

Compound name

[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

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]+	677.12288	222.8
[M+Na]+	699.10482	227.7
[M-H]-	675.10832	213.2
[M+NH4]+	694.14942	221.9
[M+K]+	715.07876	228.8
[M+H-H2O]+	659.11286	208.3
[M+HCOO]-	721.11380	223.6
[M+CH3COO]-	735.12945	227.6
[M+Na-2H]-	697.09027	205.4
[M]+	676.11505	222.1
[M]-	676.11615	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.12288

222.8

[M+Na]+

699.10482

227.7

[M-H]-

675.10832

213.2

[M+NH4]+

694.14942

221.9

[M+K]+

715.07876

228.8

[M+H-H2O]+

659.11286

208.3

[M+HCOO]-

721.11380

223.6

[M+CH3COO]-

735.12945

227.6

[M+Na-2H]-

697.09027

205.4

[M]+

676.11505

222.1

[M]-

676.11615

222.1

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

Schembl29379447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe