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]+ 358.187356 185.2
[M+Na]+ 380.169298 195.5
[M-H]- 356.172804 187.4
[M+NH4]+ 375.213903 194.9
[M+K]+ 396.143238 188.8
[M+H-H2O]+ 340.177340 174.7
[M+HCOO]- 402.178281 205.0
[M+CH3COO]- 416.193931 215.6
[M+Na-2H]- 378.154746 188.9
[M]+ 357.17953142 190.8
[M]- 357.18062858 190.8
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.