CID 2830447

77351-01-0

Structural Information

Molecular Formula
C17H19N5O4
SMILES
CCOC1=CC=C(C=C1)N2CC(CN3C2=NC4=C3C(=O)NC(=O)N4C)O
InChI
InChI=1S/C17H19N5O4/c1-3-26-12-6-4-10(5-7-12)21-8-11(23)9-22-13-14(18-16(21)22)20(2)17(25)19-15(13)24/h4-7,11,23H,3,8-9H2,1-2H3,(H,19,24,25)
InChIKey
VRGUJCUVYYRDDX-UHFFFAOYSA-N
Compound name
9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.1437 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.15098 186.7
[M+Na]+ 380.13292 198.6
[M-H]- 356.13642 187.7
[M+NH4]+ 375.17752 195.6
[M+K]+ 396.10686 191.6
[M+H-H2O]+ 340.14096 176.5
[M+HCOO]- 402.14190 199.6
[M+CH3COO]- 416.15755 195.7
[M+Na-2H]- 378.11837 188.8
[M]+ 357.14315 189.5
[M]- 357.14425 189.5
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.