CID 3877450

476481-63-7

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CCC(C)NC1=NC2=C(N1CCOC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H23N5O3/c1-4-12(2)19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)10-11-26-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)(H,21,24,25)
InChIKey
AUXOPXDJSQZIPE-UHFFFAOYSA-N
Compound name
8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
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 185.0
[M+Na]+ 380.16930 198.2
[M+NH4]+ 375.21390 189.2
[M+K]+ 396.14324 194.3
[M-H]- 356.17280 185.9
[M+Na-2H]- 378.15475 190.0
[M]+ 357.17953 186.9
[M]- 357.18063 186.9
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.