CID 135508918

[(2s,3r,4r)-2-(hydroxymethyl)-4-(6-oxo-1h-purin-9-yl)oxetan-3-yl]methyl hydrogen sulfate

Structural Information

Molecular Formula
C10H12N4O7S
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@H](O3)CO)COS(=O)(=O)O
InChI
InChI=1S/C10H12N4O7S/c15-1-6-5(2-20-22(17,18)19)10(21-6)14-4-13-7-8(14)11-3-12-9(7)16/h3-6,10,15H,1-2H2,(H,11,12,16)(H,17,18,19)/t5-,6-,10-/m1/s1
InChIKey
LADMRRGZZFACGV-OXOINMOOSA-N
Compound name
[(2S,3R,4R)-2-(hydroxymethyl)-4-(6-oxo-1H-purin-9-yl)oxetan-3-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.04266 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04994 164.8
[M+Na]+ 355.03188 172.5
[M-H]- 331.03538 164.7
[M+NH4]+ 350.07648 166.6
[M+K]+ 371.00582 173.2
[M+H-H2O]+ 315.03992 151.9
[M+HCOO]- 377.04086 173.6
[M+CH3COO]- 391.05651 199.3
[M+Na-2H]- 353.01733 167.9
[M]+ 332.04211 178.9
[M]- 332.04321 178.9
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.