CID 3051617

7-(3-(2-(3,4-dihydroxyphenyl)ethylamino)butyl)theophylline hydrochloride

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CC(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H25N5O4/c1-12(20-8-6-13-4-5-14(25)15(26)10-13)7-9-24-11-21-17-16(24)18(27)23(3)19(28)22(17)2/h4-5,10-12,20,25-26H,6-9H2,1-3H3
InChIKey
VYBUXGRUVWMPMD-UHFFFAOYSA-N
Compound name
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]butyl]-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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 194.3
[M+Na]+ 410.17986 207.0
[M+NH4]+ 405.22446 197.4
[M+K]+ 426.15380 204.0
[M-H]- 386.18336 194.4
[M+Na-2H]- 408.16531 197.4
[M]+ 387.19009 195.8
[M]- 387.19119 195.8
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