CID 3040819

Theophylline, 7-(2-(3,4-dimethoxyphenethylamino)ethyl)-, monohydrochloride

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C19H25N5O4/c1-22-17-16(18(25)23(2)19(22)26)24(12-21-17)10-9-20-8-7-13-5-6-14(27-3)15(11-13)28-4/h5-6,11-12,20H,7-10H2,1-4H3
InChIKey
QCUOZDYABKOGBR-UHFFFAOYSA-N
Compound name
7-[2-[2-(3,4-dimethoxyphenyl)ethylamino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

387.19064 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 194.0
[M+Na]+ 410.17986 208.1
[M+NH4]+ 405.22446 198.0
[M+K]+ 426.15380 203.7
[M-H]- 386.18336 195.3
[M+Na-2H]- 408.16531 198.6
[M]+ 387.19009 196.2
[M]- 387.19119 196.2
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

patents stripe