CID 662855

Smr000043613

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C22H23N5O2/c1-25-20-19(21(28)26(2)22(25)29)23-18(24-20)15-27(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,23,24)
InChIKey
RWMBUUVPVLVNSN-UHFFFAOYSA-N
Compound name
8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

389.18518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 195.0
[M+Na]+ 412.17440 205.0
[M-H]- 388.17790 201.7
[M+NH4]+ 407.21900 203.3
[M+K]+ 428.14834 197.4
[M+H-H2O]+ 372.18244 182.9
[M+HCOO]- 434.18338 214.9
[M+CH3COO]- 448.19903 204.5
[M+Na-2H]- 410.15985 198.1
[M]+ 389.18463 199.0
[M]- 389.18573 199.0
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.