PubChemLite - 2-(4-{[(3a-hydroimidazolo[1,2-a]pyridin-2-ylmethyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid (C18H14N6O5S)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC(=CN2C=C1)CNC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C18H14N6O5S/c25-14-13(17(27)28)22-15(23-16(14)26)10-7-30-8-11(10)21-18(29)19-5-9-6-24-4-2-1-3-12(24)20-9/h1-4,6-8,25H,5H2,(H,27,28)(H2,19,21,29)(H,22,23,26)

InChIKey

YNOADFBGVGEBLE-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[4-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoylamino)thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

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]+	427.08193	191.5
[M+Na]+	449.06387	200.3
[M-H]-	425.06737	196.3
[M+NH4]+	444.10847	198.6
[M+K]+	465.03781	194.4
[M+H-H2O]+	409.07191	183.8
[M+HCOO]-	471.07285	205.8
[M+CH3COO]-	485.08850	199.9
[M+Na-2H]-	447.04932	192.3
[M]+	426.07410	195.0
[M]-	426.07520	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.08193

191.5

[M+Na]+

449.06387

200.3

[M-H]-

425.06737

196.3

[M+NH4]+

444.10847

198.6

[M+K]+

465.03781

194.4

[M+H-H2O]+

409.07191

183.8

[M+HCOO]-

471.07285

205.8

[M+CH3COO]-

485.08850

199.9

[M+Na-2H]-

447.04932

192.3

[M]+

426.07410

195.0

[M]-

426.07520

195.0

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

2-(4-{[(3a-hydroimidazolo[1,2-a]pyridin-2-ylmethyl)amino]carbonylamino}(3-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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