CID 3064735

7-benzyl-8-(methyl(5-(piperidinomethyl)-2-furyl)amino)-3-methylxanthine monohydrobromide

Structural Information

Molecular Formula
C24H28N6O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C3=CC=C(O3)CN4CCCCC4)CC5=CC=CC=C5
InChI
InChI=1S/C24H28N6O3/c1-27(19-12-11-18(33-19)16-29-13-7-4-8-14-29)23-25-21-20(22(31)26-24(32)28(21)2)30(23)15-17-9-5-3-6-10-17/h3,5-6,9-12H,4,7-8,13-16H2,1-2H3,(H,26,31,32)
InChIKey
NIKURQAJFPUVNH-UHFFFAOYSA-N
Compound name
7-benzyl-3-methyl-8-[methyl-[5-(piperidin-1-ylmethyl)furan-2-yl]amino]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2223 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.22958 206.5
[M+Na]+ 471.21152 220.7
[M+NH4]+ 466.25612 211.1
[M+K]+ 487.18546 218.4
[M-H]- 447.21502 212.7
[M+Na-2H]- 469.19697 213.2
[M]+ 448.22175 210.1
[M]- 448.22285 210.1
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.