CID 5289227

9-butyl-8-(4-methoxybenzyl)-9h-purin-6-amine

Structural Information

Molecular Formula
C17H21N5O
SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKey
NVYATAJRTRFKSW-UHFFFAOYSA-N
Compound name
9-butyl-8-[(4-methoxyphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

311.17462 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.18190 175.8
[M+Na]+ 334.16384 186.2
[M-H]- 310.16734 178.6
[M+NH4]+ 329.20844 187.9
[M+K]+ 350.13778 180.0
[M+H-H2O]+ 294.17188 165.2
[M+HCOO]- 356.17282 196.3
[M+CH3COO]- 370.18847 186.5
[M+Na-2H]- 332.14929 180.1
[M]+ 311.17407 180.2
[M]- 311.17517 180.2
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