CID 3795714

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

Structural Information

Molecular Formula
C30H29N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H29N5O3/c1-32-28-27(29(37)33(2)30(32)38)35(20-25(36)24-16-10-5-11-17-24)26(31-28)21-34(18-22-12-6-3-7-13-22)19-23-14-8-4-9-15-23/h3-17H,18-21H2,1-2H3
InChIKey
WLLOYLCQGOXFAA-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.22705 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.23433 226.6
[M+Na]+ 530.21627 234.4
[M-H]- 506.21977 236.9
[M+NH4]+ 525.26087 229.5
[M+K]+ 546.19021 226.6
[M+H-H2O]+ 490.22431 211.9
[M+HCOO]- 552.22525 244.9
[M+CH3COO]- 566.24090 233.7
[M+Na-2H]- 528.20172 226.3
[M]+ 507.22650 232.1
[M]- 507.22760 232.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.