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 194.1
[M+Na]+ 410.17986 204.6
[M-H]- 386.18336 195.8
[M+NH4]+ 405.22446 202.2
[M+K]+ 426.15380 198.4
[M+H-H2O]+ 370.18790 184.4
[M+HCOO]- 432.18884 211.1
[M+CH3COO]- 446.20449 222.2
[M+Na-2H]- 408.16531 194.4
[M]+ 387.19009 199.9
[M]- 387.19119 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