CID 135242184

Ab928

Structural Information

Molecular Formula
C23H22N8O
SMILES
CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
InChI
InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
InChIKey
BUXIAWLTBSXYSW-UHFFFAOYSA-N
Compound name
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

359
Patents

426.19165 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.19893 205.8
[M+Na]+ 449.18087 219.9
[M+NH4]+ 444.22547 206.6
[M+K]+ 465.15481 212.3
[M-H]- 425.18437 202.5
[M+Na-2H]- 447.16632 211.5
[M]+ 426.19110 206.1
[M]- 426.19220 206.1
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