CID 11464526

9-cyclopentyl-6-[2-(3-imidazol-1-yl-propoxy)-phenylamino]-9h-purine-2-carbonitrile

Structural Information

Molecular Formula
C23H24N8O
SMILES
C1CCC(C1)N2C=NC3=C(N=C(N=C32)C#N)NC4=CC=CC=C4OCCCN5C=CN=C5
InChI
InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
InChIKey
JJNKDTWKWYLERH-UHFFFAOYSA-N
Compound name
9-cyclopentyl-6-[2-(3-imidazol-1-ylpropoxy)anilino]purine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

428.2073 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21458 190.0
[M+Na]+ 451.19652 198.1
[M-H]- 427.20002 192.7
[M+NH4]+ 446.24112 194.9
[M+K]+ 467.17046 189.0
[M+H-H2O]+ 411.20456 169.4
[M+HCOO]- 473.20550 203.2
[M+CH3COO]- 487.22115 195.7
[M+Na-2H]- 449.18197 188.0
[M]+ 428.20675 185.7
[M]- 428.20785 185.7
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