CID 3699796

8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H29N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)CCOC
InChI
InChI=1S/C25H29N5O3/c1-27-23-22(24(31)28(2)25(27)32)30(14-15-33-3)21(26-23)18-29(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3
InChIKey
GHYSLQZQBXIQIL-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

447.22705 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.23433 211.8
[M+Na]+ 470.21627 221.2
[M-H]- 446.21977 219.4
[M+NH4]+ 465.26087 218.4
[M+K]+ 486.19021 214.7
[M+H-H2O]+ 430.22431 198.6
[M+HCOO]- 492.22525 232.0
[M+CH3COO]- 506.24090 238.5
[M+Na-2H]- 468.20172 212.8
[M]+ 447.22650 220.0
[M]- 447.22760 220.0
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.