PubChemLite - Chembl1791297 (C17H18N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC3SC4=CC=CC=C4S3

InChI

InChI=1S/C17H18N2O5S2/c1-9-7-19(16(22)18-15(9)21)14-6-10(11(8-20)23-14)24-17-25-12-4-2-3-5-13(12)26-17/h2-5,7,10-11,14,17,20H,6,8H2,1H3,(H,18,21,22)/t10-,11+,14+/m0/s1

InChIKey

NURYBASUACHHMD-MISXGVKJSA-N

Compound name

1-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-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]+	395.07298	186.1
[M+Na]+	417.05492	196.1
[M-H]-	393.05842	193.3
[M+NH4]+	412.09952	198.2
[M+K]+	433.02886	191.2
[M+H-H2O]+	377.06296	181.7
[M+HCOO]-	439.06390	193.6
[M+CH3COO]-	453.07955	196.0
[M+Na-2H]-	415.04037	182.6
[M]+	394.06515	190.3
[M]-	394.06625	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.07298

186.1

[M+Na]+

417.05492

196.1

[M-H]-

393.05842

193.3

[M+NH4]+

412.09952

198.2

[M+K]+

433.02886

191.2

[M+H-H2O]+

377.06296

181.7

[M+HCOO]-

439.06390

193.6

[M+CH3COO]-

453.07955

196.0

[M+Na-2H]-

415.04037

182.6

[M]+

394.06515

190.3

[M]-

394.06625

190.3

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

Chembl1791297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe