CID 3067783

Theophylline, 7-(5-(4-(p-chlorophenyl)-1-piperazinyl)pentyl)-, dihydrochloride

Structural Information

Molecular Formula
C22H29ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCCN3CCN(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H29ClN6O2/c1-25-20-19(21(30)26(2)22(25)31)29(16-24-20)11-5-3-4-10-27-12-14-28(15-13-27)18-8-6-17(23)7-9-18/h6-9,16H,3-5,10-15H2,1-2H3
InChIKey
LEBAQEUZYSEVOG-UHFFFAOYSA-N
Compound name
7-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.20404 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.21132 208.9
[M+Na]+ 467.19326 225.2
[M+NH4]+ 462.23786 213.6
[M+K]+ 483.16720 218.4
[M-H]- 443.19676 211.5
[M+Na-2H]- 465.17871 214.5
[M]+ 444.20349 212.2
[M]- 444.20459 212.2
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.