CID 646273

797028-19-4

Structural Information

Molecular Formula
C23H32N6O2
SMILES
CCN1CCN(CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C23H32N6O2/c1-4-27-13-15-28(16-14-27)17-19-24-21-20(22(30)26(3)23(31)25(21)2)29(19)12-8-11-18-9-6-5-7-10-18/h5-7,9-10H,4,8,11-17H2,1-3H3
InChIKey
ZKLGOUZQHKOXGS-UHFFFAOYSA-N
Compound name
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.25867 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26595 211.3
[M+Na]+ 447.24789 220.7
[M-H]- 423.25139 214.3
[M+NH4]+ 442.29249 216.0
[M+K]+ 463.22183 212.2
[M+H-H2O]+ 407.25593 197.8
[M+HCOO]- 469.25687 223.4
[M+CH3COO]- 483.27252 218.1
[M+Na-2H]- 445.23334 208.8
[M]+ 424.25812 214.1
[M]- 424.25922 214.1
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.