CID 1383976

585558-76-5

Structural Information

Molecular Formula
C26H29ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CC4=CC=CC=C4)CC5=CC=CC=C5Cl
InChI
InChI=1S/C26H29ClN6O2/c1-29-24-23(25(34)30(2)26(29)35)33(17-20-10-6-7-11-21(20)27)22(28-24)18-32-14-12-31(13-15-32)16-19-8-4-3-5-9-19/h3-11H,12-18H2,1-2H3
InChIKey
RAEHEZBAMSEAJT-UHFFFAOYSA-N
Compound name
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.20404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.21132 225.2
[M+Na]+ 515.19326 235.5
[M-H]- 491.19676 231.0
[M+NH4]+ 510.23786 227.3
[M+K]+ 531.16720 225.0
[M+H-H2O]+ 475.20130 209.8
[M+HCOO]- 537.20224 232.3
[M+CH3COO]- 551.21789 231.1
[M+Na-2H]- 513.17871 221.9
[M]+ 492.20349 228.4
[M]- 492.20459 228.4
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.