PubChemLite - Chembl2093051 (C17H19N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=NSC2=C1N=C(N2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)SCC4=CC=CC=C4

InChI

InChI=1S/C17H19N3O4S2/c1-9-12-16(26-19-9)20(15-14(23)13(22)11(7-21)24-15)17(18-12)25-8-10-5-3-2-4-6-10/h2-6,11,13-15,21-23H,7-8H2,1H3/t11-,13-,14+,15-/m1/s1

InChIKey

MEMOGUBWYCRYIE-REBRKWNGSA-N

Compound name

(2R,3S,4S,5R)-2-(5-benzylsulfanyl-3-methylimidazo[4,5-d][1,2]thiazol-6-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	394.08898	185.4
[M+Na]+	416.07092	197.0
[M-H]-	392.07442	191.8
[M+NH4]+	411.11552	198.3
[M+K]+	432.04486	192.5
[M+H-H2O]+	376.07896	182.3
[M+HCOO]-	438.07990	193.8
[M+CH3COO]-	452.09555	195.8
[M+Na-2H]-	414.05637	180.0
[M]+	393.08115	192.4
[M]-	393.08225	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.08898

185.4

[M+Na]+

416.07092

197.0

[M-H]-

392.07442

191.8

[M+NH4]+

411.11552

198.3

[M+K]+

432.04486

192.5

[M+H-H2O]+

376.07896

182.3

[M+HCOO]-

438.07990

193.8

[M+CH3COO]-

452.09555

195.8

[M+Na-2H]-

414.05637

180.0

[M]+

393.08115

192.4

[M]-

393.08225

192.4

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

Chembl2093051

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe