CID 3156045

573950-51-3

Structural Information

Molecular Formula
C23H32N6O3
SMILES
CCOCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C23H32N6O3/c1-4-32-15-14-29-19(24-21-20(29)22(30)26(3)23(31)25(21)2)17-28-12-10-27(11-13-28)16-18-8-6-5-7-9-18/h5-9H,4,10-17H2,1-3H3
InChIKey
LBPHKCNWIGORNI-UHFFFAOYSA-N
Compound name
8-[(4-benzylpiperazin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2536 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.26088 213.4
[M+Na]+ 463.24282 222.5
[M-H]- 439.24632 216.5
[M+NH4]+ 458.28742 217.4
[M+K]+ 479.21676 214.8
[M+H-H2O]+ 423.25086 199.9
[M+HCOO]- 485.25180 225.7
[M+CH3COO]- 499.26745 220.1
[M+Na-2H]- 461.22827 211.2
[M]+ 440.25305 217.5
[M]- 440.25415 217.5
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.