CID 98625

1-rmmpp

Structural Information

Molecular Formula
C11H14N4O4S
SMILES
CSC1=NC=NC2=C1C=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C11H14N4O4S/c1-20-10-5-2-14-15(9(5)12-4-13-10)11-8(18)7(17)6(3-16)19-11/h2,4,6-8,11,16-18H,3H2,1H3/t6-,7-,8-,11-/m1/s1
InChIKey
MNNOKJSDVULTAU-KCGFPETGSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

298.07358 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08086 164.2
[M+Na]+ 321.06280 175.7
[M-H]- 297.06630 165.5
[M+NH4]+ 316.10740 176.9
[M+K]+ 337.03674 172.2
[M+H-H2O]+ 281.07084 158.3
[M+HCOO]- 343.07178 175.1
[M+CH3COO]- 357.08743 175.1
[M+Na-2H]- 319.04825 163.1
[M]+ 298.07303 168.8
[M]- 298.07413 168.8
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

patents stripe