CID 978636

7-(4-chlorobenzyl)-1,3-dimethyl-8-((4-methylpiperazin-1-yl)methyl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C20H25ClN6O2
SMILES
CN1CCN(CC1)CC2=NC3=C(N2CC4=CC=C(C=C4)Cl)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C20H25ClN6O2/c1-23-8-10-26(11-9-23)13-16-22-18-17(19(28)25(3)20(29)24(18)2)27(16)12-14-4-6-15(21)7-5-14/h4-7H,8-13H2,1-3H3
InChIKey
OQCPDAXZHCQOTR-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.17276 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18004 204.8
[M+Na]+ 439.16198 217.0
[M-H]- 415.16548 208.2
[M+NH4]+ 434.20658 211.0
[M+K]+ 455.13592 208.1
[M+H-H2O]+ 399.17002 191.9
[M+HCOO]- 461.17096 213.1
[M+CH3COO]- 475.18661 212.7
[M+Na-2H]- 437.14743 202.5
[M]+ 416.17221 208.9
[M]- 416.17331 208.9
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.