CID 448970

9-butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9h-purin-6-ylamine

Structural Information

Molecular Formula
C19H24ClN5O3
SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC(=C(C(=C3Cl)OC)OC)OC
InChI
InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
InChIKey
IVPCTHKPOPQMSX-UHFFFAOYSA-N
Compound name
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

32
Patents

405.15677 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.16405 198.3
[M+Na]+ 428.14599 210.4
[M-H]- 404.14949 201.6
[M+NH4]+ 423.19059 207.9
[M+K]+ 444.11993 204.0
[M+H-H2O]+ 388.15403 187.9
[M+HCOO]- 450.15497 213.5
[M+CH3COO]- 464.17062 227.4
[M+Na-2H]- 426.13144 198.8
[M]+ 405.15622 209.1
[M]- 405.15732 209.1
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