CID 3064705

8-(benzylamino)-7-(2-hydroxy-3-(4-methyl-1-piperazinyl)propyl)theophylline dihydrochloride

Structural Information

Molecular Formula
C22H31N7O3
SMILES
CN1CCN(CC1)CC(CN2C3=C(N=C2NCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C)O
InChI
InChI=1S/C22H31N7O3/c1-25-9-11-28(12-10-25)14-17(30)15-29-18-19(26(2)22(32)27(3)20(18)31)24-21(29)23-13-16-7-5-4-6-8-16/h4-8,17,30H,9-15H2,1-3H3,(H,23,24)
InChIKey
GATIOVCHYDFXEI-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.24884 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.25612 211.3
[M+Na]+ 464.23806 219.2
[M-H]- 440.24156 213.7
[M+NH4]+ 459.28266 214.2
[M+K]+ 480.21200 211.6
[M+H-H2O]+ 424.24610 198.7
[M+HCOO]- 486.24704 222.7
[M+CH3COO]- 500.26269 217.3
[M+Na-2H]- 462.22351 209.5
[M]+ 441.24829 212.5
[M]- 441.24939 212.5
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.