CID 470320

(2r)-3-[[4-[(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]propane-1,2-diol

Structural Information

Molecular Formula
C19H21N7O3S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3CC4=CN(N=N4)COC[C@@H](CO)O
InChI
InChI=1S/C19H21N7O3S/c27-9-16(28)10-29-13-25-7-15(23-24-25)8-26-18-17(6-22-26)19(21-12-20-18)30-11-14-4-2-1-3-5-14/h1-7,12,16,27-28H,8-11,13H2/t16-/m1/s1
InChIKey
GRWMWZSGWDZHSZ-MRXNPFEDSA-N
Compound name
(2R)-3-[[4-[(4-benzylsulfanylpyrazolo[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

427.14267 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14995 193.6
[M+Na]+ 450.13189 203.2
[M-H]- 426.13539 194.9
[M+NH4]+ 445.17649 198.1
[M+K]+ 466.10583 196.4
[M+H-H2O]+ 410.13993 183.8
[M+HCOO]- 472.14087 203.4
[M+CH3COO]- 486.15652 201.1
[M+Na-2H]- 448.11734 193.2
[M]+ 427.14212 200.5
[M]- 427.14322 200.5
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.