PubChemLite - 5-[4-(p-tolunesulfonyloxy)butynyl]-durd (C20H22N2O8S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)OCCC#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)O

InChI

InChI=1S/C20H22N2O8S/c1-31(27,28)15-7-5-14(6-8-15)29-9-3-2-4-13-11-22(20(26)21-19(13)25)18-10-16(24)17(12-23)30-18/h5-8,11,16-18,23-24H,3,9-10,12H2,1H3,(H,21,25,26)/t16-,17+,18+/m0/s1

InChIKey

CDGJZXGKFFJVBO-RCCFBDPRSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[4-(4-methylsulfonylphenoxy)but-1-ynyl]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]+	451.11696	208.2
[M+Na]+	473.09890	217.4
[M-H]-	449.10240	210.1
[M+NH4]+	468.14350	212.2
[M+K]+	489.07284	212.2
[M+H-H2O]+	433.10694	194.1
[M+HCOO]-	495.10788	212.5
[M+CH3COO]-	509.12353	222.9
[M+Na-2H]-	471.08435	204.6
[M]+	450.10913	206.2
[M]-	450.11023	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.11696

208.2

[M+Na]+

473.09890

217.4

[M-H]-

449.10240

210.1

[M+NH4]+

468.14350

212.2

[M+K]+

489.07284

212.2

[M+H-H2O]+

433.10694

194.1

[M+HCOO]-

495.10788

212.5

[M+CH3COO]-

509.12353

222.9

[M+Na-2H]-

471.08435

204.6

[M]+

450.10913

206.2

[M]-

450.11023

206.2

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

5-[4-(p-tolunesulfonyloxy)butynyl]-durd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe