CID 3011486

Chembl315945

Structural Information

Molecular Formula
C27H26N6S
SMILES
CC1=C(SC=C1)C(C2=CC=CC=C2)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6
InChI
InChI=1S/C27H26N6S/c1-20-12-17-34-25(20)24(21-8-4-2-5-9-21)31-13-15-32(16-14-31)26-23-18-30-33(27(23)29-19-28-26)22-10-6-3-7-11-22/h2-12,17-19,24H,13-16H2,1H3
InChIKey
XOPQNCIENZGJRI-UHFFFAOYSA-N
Compound name
4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

466.19397 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20125 208.8
[M+Na]+ 489.18319 217.1
[M-H]- 465.18669 218.3
[M+NH4]+ 484.22779 213.3
[M+K]+ 505.15713 207.8
[M+H-H2O]+ 449.19123 196.3
[M+HCOO]- 511.19217 217.8
[M+CH3COO]- 525.20782 215.6
[M+Na-2H]- 487.16864 204.9
[M]+ 466.19342 208.5
[M]- 466.19452 208.5
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