PubChemLite - 313348-16-2 (C16H19N7O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

InChI

InChI=1S/C16H19N7O6/c1-2-28-15(27)7-3-19-23(4-7)16-20-12(17)9-13(21-16)22(6-18-9)14-11(26)10(25)8(5-24)29-14/h3-4,6,8,10-11,14,24-26H,2,5H2,1H3,(H2,17,20,21)/t8-,10-,11-,14-/m1/s1

InChIKey

ZPVLTIXYQGANFL-IDTAVKCVSA-N

Compound name

ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

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]+	406.14696	191.8
[M+Na]+	428.12890	200.5
[M+NH4]+	423.17350	193.1
[M+K]+	444.10284	206.3
[M-H]-	404.13240	191.7
[M+Na-2H]-	426.11435	191.9
[M]+	405.13913	192.3
[M]-	405.14023	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.14696

191.8

[M+Na]+

428.12890

200.5

[M+NH4]+

423.17350

193.1

[M+K]+

444.10284

206.3

[M-H]-

404.13240

191.7

[M+Na-2H]-

426.11435

191.9

[M]+

405.13913

192.3

[M]-

405.14023

192.3

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

313348-16-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe