PubChemLite - 127820-75-1 (C10H13N5O6)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)C(=O)N2)O)O)O

InChI

InChI=1S/C10H13N5O6/c11-10-12-6-3(7(19)13-10)8(20)14-15(6)9-5(18)4(17)2(1-16)21-9/h2,4-5,9,16-18H,1H2,(H,14,20)(H3,11,12,13,19)/t2-,4-,5-,9-/m1/s1

InChIKey

WOPZTNNFXWZNJH-UBBGWMJQSA-N

Compound name

6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidine-3,4-dione

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]+	300.09386	164.5
[M+Na]+	322.07580	175.3
[M-H]-	298.07930	163.5
[M+NH4]+	317.12040	174.3
[M+K]+	338.04974	171.0
[M+H-H2O]+	282.08384	157.8
[M+HCOO]-	344.08478	177.9
[M+CH3COO]-	358.10043	194.7
[M+Na-2H]-	320.06125	164.1
[M]+	299.08603	163.3
[M]-	299.08713	163.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.09386

164.5

[M+Na]+

322.07580

175.3

[M-H]-

298.07930

163.5

[M+NH4]+

317.12040

174.3

[M+K]+

338.04974

171.0

[M+H-H2O]+

282.08384

157.8

[M+HCOO]-

344.08478

177.9

[M+CH3COO]-

358.10043

194.7

[M+Na-2H]-

320.06125

164.1

[M]+

299.08603

163.3

[M]-

299.08713

163.3

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

127820-75-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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