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]+ 388.15348 192.2
[M+Na]+ 410.13542 202.1
[M-H]- 386.13892 196.7
[M+NH4]+ 405.18002 201.0
[M+K]+ 426.10936 193.2
[M+H-H2O]+ 370.14346 181.0
[M+HCOO]- 432.14440 203.7
[M+CH3COO]- 446.16005 200.7
[M+Na-2H]- 408.12087 193.1
[M]+ 387.14565 192.5
[M]- 387.14675 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.