CID 448965

352519-21-2

Structural Information

Molecular Formula
C19H25N5O3
SMILES
CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChIKey
TUOSCZDRWRYPRS-UHFFFAOYSA-N
Compound name
9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

135
Patents

371.19574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.20302 191.9
[M+Na]+ 394.18496 202.5
[M-H]- 370.18846 195.1
[M+NH4]+ 389.22956 201.8
[M+K]+ 410.15890 197.4
[M+H-H2O]+ 354.19300 181.1
[M+HCOO]- 416.19394 211.9
[M+CH3COO]- 430.20959 222.7
[M+Na-2H]- 392.17041 193.7
[M]+ 371.19519 200.4
[M]- 371.19629 200.4
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