PubChemLite - 111375-45-2 (C11H15N5O6)

Structural Information

Molecular Formula

SMILES

COC1=NN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C11H15N5O6/c1-21-9-4-7(13-11(12)14-8(4)20)16(15-9)10-6(19)5(18)3(2-17)22-10/h3,5-6,10,17-19H,2H2,1H3,(H3,12,13,14,20)/t3-,5-,6-,10-/m1/s1

InChIKey

CMCXJHKNMVLWDH-BHBWVORQSA-N

Compound name

6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methoxy-5H-pyrazolo[3,4-d]pyrimidin-4-one

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]+	314.10951	168.1
[M+Na]+	336.09145	178.7
[M-H]-	312.09495	168.2
[M+NH4]+	331.13605	178.1
[M+K]+	352.06539	175.4
[M+H-H2O]+	296.09949	161.0
[M+HCOO]-	358.10043	182.6
[M+CH3COO]-	372.11608	199.9
[M+Na-2H]-	334.07690	167.8
[M]+	313.10168	169.6
[M]-	313.10278	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.10951

168.1

[M+Na]+

336.09145

178.7

[M-H]-

312.09495

168.2

[M+NH4]+

331.13605

178.1

[M+K]+

352.06539

175.4

[M+H-H2O]+

296.09949

161.0

[M+HCOO]-

358.10043

182.6

[M+CH3COO]-

372.11608

199.9

[M+Na-2H]-

334.07690

167.8

[M]+

313.10168

169.6

[M]-

313.10278

169.6

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

111375-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe