CID 14503098

Schembl9350344

Structural Information

Molecular Formula
C10H13N5O6S
SMILES
C1=NC2=C(C(=N1)S(=O)(=O)N)N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C10H13N5O6S/c11-22(19,20)9-5-8(12-2-13-9)15(3-14-5)10-7(18)6(17)4(1-16)21-10/h2-4,6-7,10,16-18H,1H2,(H2,11,19,20)/t4-,6-,7+,10-/m1/s1
InChIKey
IPBQNSJYJRIUTG-UHTZMRCNSA-N
Compound name
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

331.05865 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06593 170.3
[M+Na]+ 354.04787 180.9
[M-H]- 330.05137 171.5
[M+NH4]+ 349.09247 180.5
[M+K]+ 370.02181 178.0
[M+H-H2O]+ 314.05591 164.8
[M+HCOO]- 376.05685 180.8
[M+CH3COO]- 390.07250 199.6
[M+Na-2H]- 352.03332 171.6
[M]+ 331.05810 173.7
[M]- 331.05920 173.7
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