CID 3877450

8-(sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1h-purine-2,6-dione

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 185.4
[M+Na]+ 380.16930 195.4
[M-H]- 356.17280 187.8
[M+NH4]+ 375.21390 195.0
[M+K]+ 396.14324 189.3
[M+H-H2O]+ 340.17734 175.1
[M+HCOO]- 402.17828 204.2
[M+CH3COO]- 416.19393 216.5
[M+Na-2H]- 378.15475 188.0
[M]+ 357.17953 190.4
[M]- 357.18063 190.4
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.