CID 1401812

8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

Structural Information

Molecular Formula
C22H22ClN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3Cl)CCCC4=CC=CC=C4
InChI
InChI=1S/C22H22ClN5O2/c1-27-19-18(20(29)26-22(27)30)28(13-7-10-15-8-3-2-4-9-15)21(25-19)24-14-16-11-5-6-12-17(16)23/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,24,25)(H,26,29,30)
InChIKey
VAWZZDSDHMYJFT-UHFFFAOYSA-N
Compound name
8-[(2-chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1462 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15348 202.0
[M+Na]+ 446.13542 219.5
[M+NH4]+ 441.18002 207.8
[M+K]+ 462.10936 211.8
[M-H]- 422.13892 206.6
[M+Na-2H]- 444.12087 210.5
[M]+ 423.14565 206.1
[M]- 423.14675 206.1
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.