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]+ 388.197916 193.6
[M+Na]+ 410.179858 205.3
[M-H]- 386.183364 197.7
[M+NH4]+ 405.224463 203.2
[M+K]+ 426.153798 200.0
[M+H-H2O]+ 370.187900 183.0
[M+HCOO]- 432.188841 214.6
[M+CH3COO]- 446.204491 225.5
[M+Na-2H]- 408.165306 195.7
[M]+ 387.19009142 203.4
[M]- 387.19118858 203.4
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