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]+ 388.197916 194.1
[M+Na]+ 410.179858 204.6
[M-H]- 386.183364 195.8
[M+NH4]+ 405.224463 202.2
[M+K]+ 426.153798 198.4
[M+H-H2O]+ 370.187900 184.4
[M+HCOO]- 432.188841 211.1
[M+CH3COO]- 446.204491 222.2
[M+Na-2H]- 408.165306 194.4
[M]+ 387.19009142 199.9
[M]- 387.19118858 199.9
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