PubChemLite - Schembl9644073 (C18H22N2O7S)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COS(=O)(=O)C3=CC=C(C=C3)C)O

InChI

InChI=1S/C18H22N2O7S/c1-3-12-9-20(18(23)19-17(12)22)16-8-14(21)15(27-16)10-26-28(24,25)13-6-4-11(2)5-7-13/h4-7,9,14-16,21H,3,8,10H2,1-2H3,(H,19,22,23)/t14-,15+,16+/m0/s1

InChIKey

OSRVUALLFOLBRC-ARFHVFGLSA-N

Compound name

[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

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]+	411.12206	192.7
[M+Na]+	433.10400	201.3
[M-H]-	409.10750	199.0
[M+NH4]+	428.14860	200.3
[M+K]+	449.07794	197.5
[M+H-H2O]+	393.11204	185.1
[M+HCOO]-	455.11298	204.0
[M+CH3COO]-	469.12863	215.4
[M+Na-2H]-	431.08945	191.6
[M]+	410.11423	197.7
[M]-	410.11533	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.12206

192.7

[M+Na]+

433.10400

201.3

[M-H]-

409.10750

199.0

[M+NH4]+

428.14860

200.3

[M+K]+

449.07794

197.5

[M+H-H2O]+

393.11204

185.1

[M+HCOO]-

455.11298

204.0

[M+CH3COO]-

469.12863

215.4

[M+Na-2H]-

431.08945

191.6

[M]+

410.11423

197.7

[M]-

410.11533

197.7

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

Schembl9644073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe