PubChemLite - 5-(2-pryridylethynyl)-2'-deoxyuridine (C17H17N3O6)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CC3=CC=CC=N3)CO)O

InChI

InChI=1S/C17H17N3O6/c1-25-14-13(22)12(9-21)26-16(14)20-8-10(15(23)19-17(20)24)5-6-11-4-2-3-7-18-11/h2-4,7-8,12-14,16,21-22H,9H2,1H3,(H,19,23,24)/t12-,13-,14-,16-/m1/s1

InChIKey

UVHDOXYIGLMSNJ-IXYNUQLISA-N

Compound name

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(2-pyridin-2-ylethynyl)pyrimidine-2,4-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]+	360.11900	179.7
[M+Na]+	382.10094	189.8
[M-H]-	358.10444	179.8
[M+NH4]+	377.14554	185.1
[M+K]+	398.07488	184.0
[M+H-H2O]+	342.10898	163.8
[M+HCOO]-	404.10992	188.6
[M+CH3COO]-	418.12557	210.7
[M+Na-2H]-	380.08639	177.7
[M]+	359.11117	174.2
[M]-	359.11227	174.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.11900

179.7

[M+Na]+

382.10094

189.8

[M-H]-

358.10444

179.8

[M+NH4]+

377.14554

185.1

[M+K]+

398.07488

184.0

[M+H-H2O]+

342.10898

163.8

[M+HCOO]-

404.10992

188.6

[M+CH3COO]-

418.12557

210.7

[M+Na-2H]-

380.08639

177.7

[M]+

359.11117

174.2

[M]-

359.11227

174.2

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

5-(2-pryridylethynyl)-2'-deoxyuridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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