CID 215606

35899-39-9

Structural Information

Molecular Formula
C19H25N5O5
SMILES
CC(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCC(C3=CC(=CC(=C3)O)O)O
InChI
InChI=1S/C19H25N5O5/c1-11(20-9-15(27)12-6-13(25)8-14(26)7-12)4-5-24-10-21-17-16(24)18(28)23(3)19(29)22(17)2/h6-8,10-11,15,20,25-27H,4-5,9H2,1-3H3
InChIKey
DMFMRRZRWYTDGW-UHFFFAOYSA-N
Compound name
7-[3-[[2-(3,5-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

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19286 196.8
[M+Na]+ 426.17480 208.0
[M+NH4]+ 421.21940 198.8
[M+K]+ 442.14874 206.9
[M-H]- 402.17830 195.8
[M+Na-2H]- 424.16025 198.6
[M]+ 403.18503 197.6
[M]- 403.18613 197.6
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.