PubChemLite - Chembl2178509 (C16H18N4O8S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])O

InChI

InChI=1S/C16H18N4O8S/c1-9-8-19(16(23)18-15(9)22)14-6-12(21)13(28-14)7-17-29(26,27)11-4-2-10(3-5-11)20(24)25/h2-5,8,12-14,17,21H,6-7H2,1H3,(H,18,22,23)/t12-,13+,14+/m0/s1

InChIKey

FFVYTBBWRRJRGN-BFHYXJOUSA-N

Compound name

N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-4-nitrobenzenesulfonamide

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]+	427.09181	191.7
[M+Na]+	449.07375	197.1
[M-H]-	425.07725	198.0
[M+NH4]+	444.11835	196.6
[M+K]+	465.04769	189.1
[M+H-H2O]+	409.08179	187.7
[M+HCOO]-	471.08273	205.0
[M+CH3COO]-	485.09838	213.4
[M+Na-2H]-	447.05920	196.4
[M]+	426.08398	191.3
[M]-	426.08508	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.09181

191.7

[M+Na]+

449.07375

197.1

[M-H]-

425.07725

198.0

[M+NH4]+

444.11835

196.6

[M+K]+

465.04769

189.1

[M+H-H2O]+

409.08179

187.7

[M+HCOO]-

471.08273

205.0

[M+CH3COO]-

485.09838

213.4

[M+Na-2H]-

447.05920

196.4

[M]+

426.08398

191.3

[M]-

426.08508

191.3

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

Chembl2178509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe