CID 664757

476481-69-3

Structural Information

Molecular Formula
C22H23N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CCOC4=CC=CC=C4
InChI
InChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29)
InChIKey
IFGPMCACUUNKDM-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

405.18008 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 197.4
[M+Na]+ 428.16930 207.0
[M-H]- 404.17280 204.1
[M+NH4]+ 423.21390 204.9
[M+K]+ 444.14324 200.3
[M+H-H2O]+ 388.17734 185.1
[M+HCOO]- 450.17828 217.4
[M+CH3COO]- 464.19393 206.7
[M+Na-2H]- 426.15475 200.6
[M]+ 405.17953 202.7
[M]- 405.18063 202.7
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

No patent data available for this compound.