CID 3951101

476481-64-8

Structural Information

Molecular Formula
C21H26N6O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)CCO)CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H26N6O4/c1-23-18-17(19(30)24(2)21(23)31)27(14-16(29)15-6-4-3-5-7-15)20(22-18)26-10-8-25(9-11-26)12-13-28/h3-7,28H,8-14H2,1-2H3
InChIKey
SSKVDVJYHDBKEG-UHFFFAOYSA-N
Compound name
8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.20154 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20882 205.8
[M+Na]+ 449.19076 215.1
[M-H]- 425.19426 208.3
[M+NH4]+ 444.23536 209.4
[M+K]+ 465.16470 207.8
[M+H-H2O]+ 409.19880 193.5
[M+HCOO]- 471.19974 216.7
[M+CH3COO]- 485.21539 212.6
[M+Na-2H]- 447.17621 203.6
[M]+ 426.20099 207.8
[M]- 426.20209 207.8
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.