CID 194379

1h-purine-2,6-dione, 3,7-dihydro-7-(3-((2-(3,4-dihydroxyphenyl)ethyl)amino)propyl)-1,3-dimethyl-, hydrochloride

Structural Information

Molecular Formula
C18H23N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H23N5O4/c1-21-16-15(17(26)22(2)18(21)27)23(11-20-16)9-3-7-19-8-6-12-4-5-13(24)14(25)10-12/h4-5,10-11,19,24-25H,3,6-9H2,1-2H3
InChIKey
PTKBXZQSYDMMLK-UHFFFAOYSA-N
Compound name
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

373.17502 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18230 189.9
[M+Na]+ 396.16424 201.2
[M-H]- 372.16774 191.6
[M+NH4]+ 391.20884 198.7
[M+K]+ 412.13818 194.6
[M+H-H2O]+ 356.17228 180.1
[M+HCOO]- 418.17322 208.2
[M+CH3COO]- 432.18887 218.3
[M+Na-2H]- 394.14969 191.7
[M]+ 373.17447 195.9
[M]- 373.17557 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe