CID 981777

299419-32-2

Structural Information

Molecular Formula
C19H23N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC4=CC=CC=C4
InChI
InChI=1S/C19H23N5O2/c1-22-16-15(17(25)21-19(22)26)24(13-14-9-5-4-6-10-14)18(20-16)23-11-7-2-3-8-12-23/h4-6,9-10H,2-3,7-8,11-13H2,1H3,(H,21,25,26)
InChIKey
AUFOQZRWLDFHRT-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-7-benzyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.18518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.19246 187.7
[M+Na]+ 376.17440 196.5
[M-H]- 352.17790 192.4
[M+NH4]+ 371.21900 195.4
[M+K]+ 392.14834 193.0
[M+H-H2O]+ 336.18244 174.8
[M+HCOO]- 398.18338 201.4
[M+CH3COO]- 412.19903 195.9
[M+Na-2H]- 374.15985 188.4
[M]+ 353.18463 183.7
[M]- 353.18573 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.