CID 3046575

62401-81-4

Structural Information

Molecular Formula
C18H23N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNCC(C3=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)9-3-8-19-10-14(25)12-4-6-13(24)7-5-12/h4-7,11,14,19,24-25H,3,8-10H2,1-2H3
InChIKey
ZEMKRIDQIPFARX-UHFFFAOYSA-N
Compound name
7-[3-[[2-hydroxy-2-(4-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 188.8
[M+Na]+ 396.16424 198.8
[M-H]- 372.16774 190.3
[M+NH4]+ 391.20884 197.2
[M+K]+ 412.13818 192.8
[M+H-H2O]+ 356.17228 179.0
[M+HCOO]- 418.17322 206.2
[M+CH3COO]- 432.18887 217.9
[M+Na-2H]- 394.14969 190.4
[M]+ 373.17447 193.8
[M]- 373.17557 193.8
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.