CID 135511888

5'-deoxy-5'-methylthioinosine

Structural Information

Molecular Formula
C11H14N4O4S
SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O
InChI
InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1
InChIKey
GXYLOXCSJFJFKA-IOSLPCCCSA-N
Compound name
9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

51
Patents

298.07358 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08086 166.8
[M+Na]+ 321.06280 177.6
[M+NH4]+ 316.10740 171.7
[M+K]+ 337.03674 176.2
[M-H]- 297.06630 167.0
[M+Na-2H]- 319.04825 167.7
[M]+ 298.07303 168.4
[M]- 298.07413 168.4
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

patents stripe