CID 482586

2-[1-(2,3-dihydroxypropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylbutanamide

Structural Information

Molecular Formula
C13H19N5O4S
SMILES
CCC(C(=O)N)SC1=NC=NC2=C1C=NN2COCC(CO)O
InChI
InChI=1S/C13H19N5O4S/c1-2-10(11(14)21)23-13-9-3-17-18(12(9)15-6-16-13)7-22-5-8(20)4-19/h3,6,8,10,19-20H,2,4-5,7H2,1H3,(H2,14,21)
InChIKey
QJSPVICBGTVXAO-UHFFFAOYSA-N
Compound name
2-[1-(2,3-dihydroxypropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.11578 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12306 174.7
[M+Na]+ 364.10500 181.7
[M-H]- 340.10850 171.5
[M+NH4]+ 359.14960 184.3
[M+K]+ 380.07894 178.0
[M+H-H2O]+ 324.11304 166.8
[M+HCOO]- 386.11398 185.2
[M+CH3COO]- 400.12963 207.2
[M+Na-2H]- 362.09045 174.5
[M]+ 341.11523 179.9
[M]- 341.11633 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.