CID 16805027

8-(2-aminophenyl)-3-butyl-1,6,7-trimethyl-1h-imidazo[2,1-f]purine-2,4(3h,8h)-dione

Structural Information

Molecular Formula
C20H24N6O2
SMILES
CCCCN1C(=O)C2=C(N=C3N2C(=C(N3C4=CC=CC=C4N)C)C)N(C1=O)C
InChI
InChI=1S/C20H24N6O2/c1-5-6-11-24-18(27)16-17(23(4)20(24)28)22-19-25(12(2)13(3)26(16)19)15-10-8-7-9-14(15)21/h7-10H,5-6,11,21H2,1-4H3
InChIKey
WAOGFBOSZYNIPL-UHFFFAOYSA-N
Compound name
6-(2-aminophenyl)-2-butyl-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

380.19608 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20336 194.7
[M+Na]+ 403.18530 210.6
[M+NH4]+ 398.22990 199.8
[M+K]+ 419.15924 207.5
[M-H]- 379.18880 196.8
[M+Na-2H]- 401.17075 198.8
[M]+ 380.19553 197.5
[M]- 380.19663 197.5
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