CID 448969

9-butyl-8-(2,5-dimethoxy-benzyl)-9h-purin-6-ylamine

Structural Information

Molecular Formula
C18H23N5O2
SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
InChIKey
PPFZLLAIQRZNJE-UHFFFAOYSA-N
Compound name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

341.18518 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19246 184.0
[M+Na]+ 364.17440 194.5
[M-H]- 340.17790 187.0
[M+NH4]+ 359.21900 195.0
[M+K]+ 380.14834 188.8
[M+H-H2O]+ 324.18244 173.3
[M+HCOO]- 386.18338 204.2
[M+CH3COO]- 400.19903 216.4
[M+Na-2H]- 362.15985 187.0
[M]+ 341.18463 190.4
[M]- 341.18573 190.4
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