CID 516080

Chembl2093050

Structural Information

Molecular Formula
C11H15N3O4S2
SMILES
CC1=NSC2=C1N=C(N2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)SC
InChI
InChI=1S/C11H15N3O4S2/c1-4-6-10(20-13-4)14(11(12-6)19-2)9-8(17)7(16)5(3-15)18-9/h5,7-9,15-17H,3H2,1-2H3/t5-,7-,8+,9-/m1/s1
InChIKey
PAGGYHJQVZRZGF-BUJSFMDZSA-N
Compound name
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(3-methyl-5-methylsulfanylimidazo[4,5-d][1,2]thiazol-6-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.05038 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05766 166.7
[M+Na]+ 340.03960 179.3
[M-H]- 316.04310 170.0
[M+NH4]+ 335.08420 182.9
[M+K]+ 356.01354 176.1
[M+H-H2O]+ 300.04764 164.4
[M+HCOO]- 362.04858 175.1
[M+CH3COO]- 376.06423 178.4
[M+Na-2H]- 338.02505 161.8
[M]+ 317.04983 173.8
[M]- 317.05093 173.8
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.