CID 516071

(2r,3s,4s,5r)-2-(5-benzylsulfanylimidazo[4,5-d]isothiazol-4-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C16H17N3O4S2
SMILES
C1=CC=C(C=C1)CSC2=NC3=C(N2[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)C=NS3
InChI
InChI=1S/C16H17N3O4S2/c20-7-11-12(21)13(22)15(23-11)19-10-6-17-25-14(10)18-16(19)24-8-9-4-2-1-3-5-9/h1-6,11-13,15,20-22H,7-8H2/t11-,12-,13+,15-/m1/s1
InChIKey
AOEAVQJJUGWKKD-GUIRCDHDSA-N
Compound name
(2R,3S,4S,5R)-2-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.06604 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07332 180.4
[M+Na]+ 402.05526 191.8
[M-H]- 378.05876 186.6
[M+NH4]+ 397.09986 193.6
[M+K]+ 418.02920 187.5
[M+H-H2O]+ 362.06330 177.2
[M+HCOO]- 424.06424 189.3
[M+CH3COO]- 438.07989 191.0
[M+Na-2H]- 400.04071 176.1
[M]+ 379.06549 186.7
[M]- 379.06659 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.