CID 2987290

8-{[benzyl(methyl)amino]methyl}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CCOC
InChI
InChI=1S/C19H25N5O3/c1-21(12-14-8-6-5-7-9-14)13-15-20-17-16(24(15)10-11-27-4)18(25)23(3)19(26)22(17)2/h5-9H,10-13H2,1-4H3
InChIKey
HWJHNDCTZXUJBL-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

371.19574 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.203016 190.1
[M+Na]+ 394.184958 201.4
[M-H]- 370.188464 195.3
[M+NH4]+ 389.229563 200.8
[M+K]+ 410.158898 196.6
[M+H-H2O]+ 354.193000 179.2
[M+HCOO]- 416.193941 211.5
[M+CH3COO]- 430.209591 225.2
[M+Na-2H]- 392.170406 192.1
[M]+ 371.19519142 199.4
[M]- 371.19628858 199.4
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.