PubChemLite - Chembl261773 (C9H14N5O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C9H14N5O13P3/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-1-23-5(25-4)2-24-29(19,20)27-30(21,22)26-28(16,17)18/h3-5H,1-2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H3,10,12,13,15)/t4-,5-/m1/s1

InChIKey

VZRURNYATGBLIL-RFZPGFLSSA-N

Compound name

[[(2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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]+	493.98738	192.6
[M+Na]+	515.96932	196.5
[M-H]-	491.97282	187.0
[M+NH4]+	511.01392	192.0
[M+K]+	531.94326	194.5
[M+H-H2O]+	475.97736	179.8
[M+HCOO]-	537.97830	194.8
[M+CH3COO]-	551.99395	227.1
[M+Na-2H]-	513.95477	185.1
[M]+	492.97955	182.3
[M]-	492.98065	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.98738

192.6

[M+Na]+

515.96932

196.5

[M-H]-

491.97282

187.0

[M+NH4]+

511.01392

192.0

[M+K]+

531.94326

194.5

[M+H-H2O]+

475.97736

179.8

[M+HCOO]-

537.97830

194.8

[M+CH3COO]-

551.99395

227.1

[M+Na-2H]-

513.95477

185.1

[M]+

492.97955

182.3

[M]-

492.98065

182.3

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

Chembl261773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe