CID 491305

(2s)-3-[[4-[[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]methoxy]propane-1,2-diol

Structural Information

Molecular Formula
C13H18N8O3
SMILES
CNC1=C2C=NN(C2=NC=N1)CC3=CN(N=N3)COC[C@H](CO)O
InChI
InChI=1S/C13H18N8O3/c1-14-12-11-2-17-21(13(11)16-7-15-12)4-9-3-20(19-18-9)8-24-6-10(23)5-22/h2-3,7,10,22-23H,4-6,8H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKey
JDCZHTDQHYAHFZ-JTQLQIEISA-N
Compound name
(2S)-3-[[4-[[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]methoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.15018 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15746 173.5
[M+Na]+ 357.13940 182.5
[M-H]- 333.14290 171.7
[M+NH4]+ 352.18400 180.8
[M+K]+ 373.11334 178.1
[M+H-H2O]+ 317.14744 162.8
[M+HCOO]- 379.14838 189.2
[M+CH3COO]- 393.16403 182.1
[M+Na-2H]- 355.12485 177.0
[M]+ 334.14963 177.9
[M]- 334.15073 177.9
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.