CID 209506

Theophylline, 7-(2-hydroxy-3-(4-naphthobenzyl-1-piperazinyl)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C25H30N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=CC5=CC=CC=C54)O
InChI
InChI=1S/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(17-26-23)16-20(32)15-30-12-10-29(11-13-30)14-19-8-5-7-18-6-3-4-9-21(18)19/h3-9,17,20,32H,10-16H2,1-2H3
InChIKey
LSIIUTHKTUVKAT-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.23795 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24523 218.0
[M+Na]+ 485.22717 226.3
[M-H]- 461.23067 220.7
[M+NH4]+ 480.27177 220.8
[M+K]+ 501.20111 217.6
[M+H-H2O]+ 445.23521 204.4
[M+HCOO]- 507.23615 226.5
[M+CH3COO]- 521.25180 223.4
[M+Na-2H]- 483.21262 216.2
[M]+ 462.23740 219.0
[M]- 462.23850 219.0
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.