CID 491303

(2r)-3-[[5-[(4-phenylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]propane-1,2-diol

Structural Information

Molecular Formula
C18H19N7O3S
SMILES
C1=CC=C(C=C1)SC2=NC=NC3=C2C=NN3CC4=CN=NN4COC[C@@H](CO)O
InChI
InChI=1S/C18H19N7O3S/c26-9-14(27)10-28-12-25-13(6-21-23-25)8-24-17-16(7-22-24)18(20-11-19-17)29-15-4-2-1-3-5-15/h1-7,11,14,26-27H,8-10,12H2/t14-/m1/s1
InChIKey
QBYKJQKOHLDVGQ-CQSZACIVSA-N
Compound name
(2R)-3-[[5-[(4-phenylsulfanylpyrazolo[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

413.127 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13428 189.8
[M+Na]+ 436.11622 199.9
[M-H]- 412.11972 191.3
[M+NH4]+ 431.16082 194.9
[M+K]+ 452.09016 193.3
[M+H-H2O]+ 396.12426 180.2
[M+HCOO]- 458.12520 200.0
[M+CH3COO]- 472.14085 197.7
[M+Na-2H]- 434.10167 189.8
[M]+ 413.12645 196.5
[M]- 413.12755 196.5
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.