CID 516077

Chembl3143567

Structural Information

Molecular Formula
C17H19N3O3S2
SMILES
CC1=NSC2=C1N=C(N2[C@H]3C[C@@H]([C@H](O3)CO)O)SCC4=CC=CC=C4
InChI
InChI=1S/C17H19N3O3S2/c1-10-15-16(25-19-10)20(14-7-12(22)13(8-21)23-14)17(18-15)24-9-11-5-3-2-4-6-11/h2-6,12-14,21-22H,7-9H2,1H3/t12-,13+,14+/m0/s1
InChIKey
CAANFGIZNJMQPE-BFHYXJOUSA-N
Compound name
(2R,3S,5R)-5-(5-benzylsulfanyl-3-methylimidazo[4,5-d][1,2]thiazol-6-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.0868 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09408 182.6
[M+Na]+ 400.07602 194.6
[M-H]- 376.07952 190.1
[M+NH4]+ 395.12062 196.8
[M+K]+ 416.04996 190.2
[M+H-H2O]+ 360.08406 179.0
[M+HCOO]- 422.08500 192.4
[M+CH3COO]- 436.10065 193.7
[M+Na-2H]- 398.06147 177.6
[M]+ 377.08625 189.6
[M]- 377.08735 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.