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 207.6
[M+Na]+ 471.21152 215.4
[M-H]- 447.21502 216.6
[M+NH4]+ 466.25612 212.1
[M+K]+ 487.18546 209.5
[M+H-H2O]+ 431.21956 195.2
[M+HCOO]- 493.22050 222.4
[M+CH3COO]- 507.23615 215.3
[M+Na-2H]- 469.19697 205.0
[M]+ 448.22175 209.3
[M]- 448.22285 209.3
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.