CID 1081557

476482-07-2

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NC3CCCCC3)CC4=CC=CC=C4Cl
InChI
InChI=1S/C19H22ClN5O2/c1-24-16-15(17(26)23-19(24)27)25(11-12-7-5-6-10-14(12)20)18(22-16)21-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,21,22)(H,23,26,27)
InChIKey
GJXLZPXXXZYIJK-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1462 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.153476 192.2
[M+Na]+ 410.135418 202.1
[M-H]- 386.138924 196.7
[M+NH4]+ 405.180023 201.0
[M+K]+ 426.109358 193.2
[M+H-H2O]+ 370.143460 181.0
[M+HCOO]- 432.144401 203.7
[M+CH3COO]- 446.160051 200.7
[M+Na-2H]- 408.120866 193.1
[M]+ 387.14565142 192.5
[M]- 387.14674858 192.5
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.