CID 3046576

62401-82-5

Structural Information

Molecular Formula
C18H23N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=CC(=CC=C3)O)O
InChI
InChI=1S/C18H23N5O4/c1-21-16-15(17(26)22(2)18(21)27)23(11-20-16)8-4-7-19-10-14(25)12-5-3-6-13(24)9-12/h3,5-6,9,11,14,19,24-25H,4,7-8,10H2,1-2H3
InChIKey
IQRQKFDUVCGULT-UHFFFAOYSA-N
Compound name
7-[3-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.17502 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18230 189.1
[M+Na]+ 396.16424 201.6
[M+NH4]+ 391.20884 192.4
[M+K]+ 412.13818 198.8
[M-H]- 372.16774 189.2
[M+Na-2H]- 394.14969 192.8
[M]+ 373.17447 190.5
[M]- 373.17557 190.5
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.