CID 2825474

Oprea1_110196

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CCN(CC1=CC=CC=C1)C2=NC3=C(N2CCO)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C18H23N5O3/c1-4-22(12-13-8-6-5-7-9-13)17-19-15-14(23(17)10-11-24)16(25)21(3)18(26)20(15)2/h5-9,24H,4,10-12H2,1-3H3
InChIKey
TXPMSJDFKLAPQG-UHFFFAOYSA-N
Compound name
8-[benzyl(ethyl)amino]-7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.18008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.187356 186.0
[M+Na]+ 380.169298 197.3
[M-H]- 356.172804 190.1
[M+NH4]+ 375.213903 196.6
[M+K]+ 396.143238 192.0
[M+H-H2O]+ 340.177340 175.7
[M+HCOO]- 402.178281 206.3
[M+CH3COO]- 416.193931 220.0
[M+Na-2H]- 378.154746 188.1
[M]+ 357.17953142 193.2
[M]- 357.18062858 193.2
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.