CID 54424

Tazifylline hcl

Structural Information

Molecular Formula
C23H32N6O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCCSC4=CC=CC=C4)O
InChI
InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
InChIKey
JTOUASWUIMAMAD-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

839
Patents

472.22565 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.23293 214.8
[M+Na]+ 495.21487 223.0
[M-H]- 471.21837 216.7
[M+NH4]+ 490.25947 217.6
[M+K]+ 511.18881 214.7
[M+H-H2O]+ 455.22291 203.7
[M+HCOO]- 517.22385 220.7
[M+CH3COO]- 531.23950 220.4
[M+Na-2H]- 493.20032 210.6
[M]+ 472.22510 219.0
[M]- 472.22620 219.0
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

patents stripe