CID 663866

476481-62-6

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CCCCNC1=NC2=C(N1CCOC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H23N5O3/c1-3-4-10-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)11-12-26-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKey
APUCCTSFKPXLAN-UHFFFAOYSA-N
Compound name
8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

357.18008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18736 185.6
[M+Na]+ 380.16930 199.2
[M+NH4]+ 375.21390 190.0
[M+K]+ 396.14324 194.3
[M-H]- 356.17280 186.7
[M+Na-2H]- 378.15475 190.9
[M]+ 357.17953 187.6
[M]- 357.18063 187.6
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

No patent data available for this compound.