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 202.1
[M+Na]+ 446.13542 213.4
[M-H]- 422.13892 207.2
[M+NH4]+ 441.18002 209.5
[M+K]+ 462.10936 203.5
[M+H-H2O]+ 406.14346 190.3
[M+HCOO]- 468.14440 216.6
[M+CH3COO]- 482.16005 210.8
[M+Na-2H]- 444.12087 204.4
[M]+ 423.14565 207.4
[M]- 423.14675 207.4
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.