CID 1401812

714944-05-5

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]+ 424.153476 202.1
[M+Na]+ 446.135418 213.4
[M-H]- 422.138924 207.2
[M+NH4]+ 441.180023 209.5
[M+K]+ 462.109358 203.5
[M+H-H2O]+ 406.143460 190.3
[M+HCOO]- 468.144401 216.6
[M+CH3COO]- 482.160051 210.8
[M+Na-2H]- 444.120866 204.4
[M]+ 423.14565142 207.4
[M]- 423.14674858 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.