CID 3051614

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

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C17H21N5O4/c1-20-15-14(16(25)21(2)17(20)26)22(10-19-15)8-7-18-6-5-11-3-4-12(23)13(24)9-11/h3-4,9-10,18,23-24H,5-8H2,1-2H3
InChIKey
DVFVMAOITIWLFK-UHFFFAOYSA-N
Compound name
7-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.15936 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16664 185.6
[M+Na]+ 382.14858 197.4
[M-H]- 358.15208 187.5
[M+NH4]+ 377.19318 195.0
[M+K]+ 398.12252 190.9
[M+H-H2O]+ 342.15662 176.0
[M+HCOO]- 404.15756 204.3
[M+CH3COO]- 418.17321 215.4
[M+Na-2H]- 380.13403 187.8
[M]+ 359.15881 191.3
[M]- 359.15991 191.3
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