CID 491315

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

Structural Information

Molecular Formula
C16H19N5O3
SMILES
C1=CC=C(C=C1)CNC2=C3C=NN(C3=NC=N2)COC[C@H](CO)O
InChI
InChI=1S/C16H19N5O3/c22-8-13(23)9-24-11-21-16-14(7-20-21)15(18-10-19-16)17-6-12-4-2-1-3-5-12/h1-5,7,10,13,22-23H,6,8-9,11H2,(H,17,18,19)/t13-/m0/s1
InChIKey
USPRURRXZOMNPX-ZDUSSCGKSA-N
Compound name
(2S)-3-[[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]methoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.1488 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15608 173.3
[M+Na]+ 352.13802 180.5
[M-H]- 328.14152 173.6
[M+NH4]+ 347.18262 182.6
[M+K]+ 368.11196 175.3
[M+H-H2O]+ 312.14606 162.9
[M+HCOO]- 374.14700 191.2
[M+CH3COO]- 388.16265 182.3
[M+Na-2H]- 350.12347 179.3
[M]+ 329.14825 176.1
[M]- 329.14935 176.1
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.