PubChemLite - 127820-74-0 (C16H17N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN(C3=C2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C16H17N5O5/c17-16-18-13-9(14(25)19-16)10(7-4-2-1-3-5-7)20-21(13)15-12(24)11(23)8(6-22)26-15/h1-5,8,11-12,15,22-24H,6H2,(H3,17,18,19,25)/t8-,11-,12-,15-/m1/s1

InChIKey

IEIPMLQSTRBHBQ-PMXXHBEXSA-N

Compound name

6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-phenyl-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]+	360.13024	181.1
[M+Na]+	382.11218	191.0
[M-H]-	358.11568	184.4
[M+NH4]+	377.15678	188.8
[M+K]+	398.08612	185.7
[M+H-H2O]+	342.12022	172.8
[M+HCOO]-	404.12116	195.1
[M+CH3COO]-	418.13681	190.1
[M+Na-2H]-	380.09763	180.2
[M]+	359.12241	180.7
[M]-	359.12351	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.13024

181.1

[M+Na]+

382.11218

191.0

[M-H]-

358.11568

184.4

[M+NH4]+

377.15678

188.8

[M+K]+

398.08612

185.7

[M+H-H2O]+

342.12022

172.8

[M+HCOO]-

404.12116

195.1

[M+CH3COO]-

418.13681

190.1

[M+Na-2H]-

380.09763

180.2

[M]+

359.12241

180.7

[M]-

359.12351

180.7

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

127820-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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