CID 516069

Chembl3143561

Structural Information

Molecular Formula
C16H17N3O3S2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C3=C(N=C2SCC4=CC=CC=C4)SN=C3)CO)O
InChI
InChI=1S/C16H17N3O3S2/c20-8-13-12(21)6-14(22-13)19-11-7-17-24-15(11)18-16(19)23-9-10-4-2-1-3-5-10/h1-5,7,12-14,20-21H,6,8-9H2/t12-,13+,14+/m0/s1
InChIKey
YLZQALOGHSJXSM-BFHYXJOUSA-N
Compound name
(2R,3S,5R)-5-(5-benzylsulfanylimidazo[4,5-d][1,2]thiazol-4-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.07114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07842 177.6
[M+Na]+ 386.06036 189.4
[M-H]- 362.06386 184.9
[M+NH4]+ 381.10496 192.1
[M+K]+ 402.03430 185.3
[M+H-H2O]+ 346.06840 173.9
[M+HCOO]- 408.06934 187.9
[M+CH3COO]- 422.08499 188.9
[M+Na-2H]- 384.04581 173.7
[M]+ 363.07059 183.9
[M]- 363.07169 183.9
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.