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 211.9
[M+Na]+ 467.19326 222.3
[M-H]- 443.19676 214.6
[M+NH4]+ 462.23786 216.6
[M+K]+ 483.16720 213.0
[M+H-H2O]+ 427.20130 198.2
[M+HCOO]- 489.20224 219.6
[M+CH3COO]- 503.21789 218.7
[M+Na-2H]- 465.17871 209.4
[M]+ 444.20349 216.2
[M]- 444.20459 216.2
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.