CID 25071151

1059070-10-8

Structural Information

Molecular Formula
C19H28N8O2
SMILES
CCCCNC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CN=C(C=C3)OCCN(C)C)N
InChI
InChI=1S/C19H28N8O2/c1-4-5-8-21-18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-6-7-14(22-11-13)29-10-9-26(2)3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,28)(H3,20,21,24,25)
InChIKey
SSZHESNDOMBSRV-UHFFFAOYSA-N
Compound name
6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]pyridin-3-yl]methyl]-7H-purin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1270
Patents

400.23352 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.24080 196.9
[M+Na]+ 423.22274 204.9
[M-H]- 399.22624 198.9
[M+NH4]+ 418.26734 203.3
[M+K]+ 439.19668 199.0
[M+H-H2O]+ 383.23078 185.2
[M+HCOO]- 445.23172 216.7
[M+CH3COO]- 459.24737 232.8
[M+Na-2H]- 421.20819 200.3
[M]+ 400.23297 201.6
[M]- 400.23407 201.6
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