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 193.6
[M+Na]+ 410.17986 205.3
[M-H]- 386.18336 197.7
[M+NH4]+ 405.22446 203.2
[M+K]+ 426.15380 200.0
[M+H-H2O]+ 370.18790 183.0
[M+HCOO]- 432.18884 214.6
[M+CH3COO]- 446.20449 225.5
[M+Na-2H]- 408.16531 195.7
[M]+ 387.19009 203.4
[M]- 387.19119 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