CID 3699796

840514-99-0

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]+ 448.234326 211.8
[M+Na]+ 470.216268 221.2
[M-H]- 446.219774 219.4
[M+NH4]+ 465.260873 218.4
[M+K]+ 486.190208 214.7
[M+H-H2O]+ 430.224310 198.6
[M+HCOO]- 492.225251 232.0
[M+CH3COO]- 506.240901 238.5
[M+Na-2H]- 468.201716 212.8
[M]+ 447.22650142 220.0
[M]- 447.22759858 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.