PubChemLite - 63264-29-9 (C15H21N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC

InChI

InChI=1S/C15H21N5O6/c1-6(2)12(23)18-15-17-11-8(13(24)19-15)16-5-20(11)14-10(25-3)9(22)7(4-21)26-14/h5-7,9-10,14,21-22H,4H2,1-3H3,(H2,17,18,19,23,24)/t7-,9-,10-,14-/m1/s1

InChIKey

RPULCYXEYODQOG-AKAIJSEGSA-N

Compound name

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

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]+	368.15645	183.4
[M+Na]+	390.13839	191.4
[M-H]-	366.14189	184.6
[M+NH4]+	385.18299	191.6
[M+K]+	406.11233	189.2
[M+H-H2O]+	350.14643	175.7
[M+HCOO]-	412.14737	196.9
[M+CH3COO]-	426.16302	213.1
[M+Na-2H]-	388.12384	181.3
[M]+	367.14862	186.5
[M]-	367.14972	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.15645

183.4

[M+Na]+

390.13839

191.4

[M-H]-

366.14189

184.6

[M+NH4]+

385.18299

191.6

[M+K]+

406.11233

189.2

[M+H-H2O]+

350.14643

175.7

[M+HCOO]-

412.14737

196.9

[M+CH3COO]-

426.16302

213.1

[M+Na-2H]-

388.12384

181.3

[M]+

367.14862

186.5

[M]-

367.14972

186.5

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

63264-29-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe