CID 3046581

62401-94-9

Structural Information

Molecular Formula
C19H25N5O5
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCNCC(C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H25N5O5/c1-22-17-16(18(28)23(2)19(22)29)24(11-21-17)8-4-3-7-20-10-15(27)12-5-6-13(25)14(26)9-12/h5-6,9,11,15,20,25-27H,3-4,7-8,10H2,1-2H3
InChIKey
ISIIDPOCFZZEKK-UHFFFAOYSA-N
Compound name
7-[4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.18558 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19286 197.6
[M+Na]+ 426.17480 209.1
[M+NH4]+ 421.21940 199.7
[M+K]+ 442.14874 207.1
[M-H]- 402.17830 196.7
[M+Na-2H]- 424.16025 199.6
[M]+ 403.18503 198.5
[M]- 403.18613 198.5
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

No patent data available for this compound.