CID 67501411

Tas-116

Structural Information

Molecular Formula
C25H26N8O
SMILES
CCC1=C(C=CC(=C1)C(=O)N)N2C3=NC=CC(=C3C(=N2)C(C)C)N4C=C(N=C4)C5=CN(N=C5)C
InChI
InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
InChIKey
NVVPMZUGELHVMH-UHFFFAOYSA-N
Compound name
3-ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

26
References

1008
Patents

454.22296 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23024 209.3
[M+Na]+ 477.21218 220.5
[M-H]- 453.21568 218.0
[M+NH4]+ 472.25678 214.9
[M+K]+ 493.18612 212.7
[M+H-H2O]+ 437.22022 197.9
[M+HCOO]- 499.22116 226.6
[M+CH3COO]- 513.23681 217.9
[M+Na-2H]- 475.19763 204.4
[M]+ 454.22241 215.4
[M]- 454.22351 215.4
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