PubChemLite - 133040-37-6 (C18H17N3O5S)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=NC(=CS3)C4=CC=CC=C4)CO)O

InChI

InChI=1S/C18H17N3O5S/c22-8-14-13(23)6-15(26-14)21-7-11(16(24)20-18(21)25)17-19-12(9-27-17)10-4-2-1-3-5-10/h1-5,7,9,13-15,22-23H,6,8H2,(H,20,24,25)/t13-,14+,15+/m0/s1

InChIKey

JYGFEAAJLLVCDX-RRFJBIMHSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenyl-1,3-thiazol-2-yl)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]+	388.09618	186.7
[M+Na]+	410.07812	196.4
[M-H]-	386.08162	194.6
[M+NH4]+	405.12272	195.2
[M+K]+	426.05206	190.9
[M+H-H2O]+	370.08616	179.4
[M+HCOO]-	432.08710	198.7
[M+CH3COO]-	446.10275	196.3
[M+Na-2H]-	408.06357	182.6
[M]+	387.08835	188.4
[M]-	387.08945	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.09618

186.7

[M+Na]+

410.07812

196.4

[M-H]-

386.08162

194.6

[M+NH4]+

405.12272

195.2

[M+K]+

426.05206

190.9

[M+H-H2O]+

370.08616

179.4

[M+HCOO]-

432.08710

198.7

[M+CH3COO]-

446.10275

196.3

[M+Na-2H]-

408.06357

182.6

[M]+

387.08835

188.4

[M]-

387.08945

188.4

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

133040-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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