CID 89254

Brn 0594568

Structural Information

Molecular Formula
C21H26N6O4
SMILES
CN1C=C2C(=NC(=O)N2CC(CN3CCN(CC3)C(=O)C4=CC=CC=C4)O)N(C1=O)C
InChI
InChI=1S/C21H26N6O4/c1-23-14-17-18(24(2)21(23)31)22-20(30)27(17)13-16(28)12-25-8-10-26(11-9-25)19(29)15-6-4-3-5-7-15/h3-7,14,16,28H,8-13H2,1-2H3
InChIKey
JXNLHAKBDXTKDS-UHFFFAOYSA-N
Compound name
7-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.20154 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20882 204.6
[M+Na]+ 449.19076 211.9
[M-H]- 425.19426 206.6
[M+NH4]+ 444.23536 207.9
[M+K]+ 465.16470 205.4
[M+H-H2O]+ 409.19880 192.4
[M+HCOO]- 471.19974 213.4
[M+CH3COO]- 485.21539 210.7
[M+Na-2H]- 447.17621 201.5
[M]+ 426.20099 204.4
[M]- 426.20209 204.4
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.