CID 169501782

6-methylthiosine-5'-monophosphate

Structural Information

Molecular Formula
C11H15N4O8PS
SMILES
CSC1=NC(=O)NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C11H15N4O8PS/c1-25-9-5-8(13-11(18)14-9)15(3-12-5)10-7(17)6(16)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,16-17H,2H2,1H3,(H,13,14,18)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey
AIAQZBDDIRJHLD-KQYNXXCUSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylsulfanyl-2-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.03482 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.04210 180.9
[M+Na]+ 417.02404 189.0
[M-H]- 393.02754 178.7
[M+NH4]+ 412.06864 187.9
[M+K]+ 432.99798 187.4
[M+H-H2O]+ 377.03208 173.4
[M+HCOO]- 439.03302 193.0
[M+CH3COO]- 453.04867 206.5
[M+Na-2H]- 415.00949 178.2
[M]+ 394.03427 185.5
[M]- 394.03537 185.5
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.