CID 491306

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

Structural Information

Molecular Formula
C19H22N8O3
SMILES
C1=CC=C(C=C1)CNC2=C3C=NN(C3=NC=N2)CC4=CN(N=N4)COC[C@H](CO)O
InChI
InChI=1S/C19H22N8O3/c28-10-16(29)11-30-13-26-8-15(24-25-26)9-27-19-17(7-23-27)18(21-12-22-19)20-6-14-4-2-1-3-5-14/h1-5,7-8,12,16,28-29H,6,9-11,13H2,(H,20,21,22)/t16-/m0/s1
InChIKey
DDONAQMBNQWHSZ-INIZCTEOSA-N
Compound name
(2S)-3-[[4-[[4-(benzylamino)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

410.1815 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.18878 189.9
[M+Na]+ 433.17072 197.2
[M-H]- 409.17422 190.9
[M+NH4]+ 428.21532 193.4
[M+K]+ 449.14466 190.9
[M+H-H2O]+ 393.17876 177.7
[M+HCOO]- 455.17970 204.7
[M+CH3COO]- 469.19535 196.9
[M+Na-2H]- 431.15617 193.0
[M]+ 410.18095 193.7
[M]- 410.18205 193.7
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.