7-benzyl-8-(methyl(5-(piperidinomethyl)-2-furyl)amino)-3-methylxanthine monohydrobromide (C24H28N6O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.229576	207.6
[M+Na]+	471.211518	215.4
[M-H]-	447.215024	216.6
[M+NH4]+	466.256123	212.1
[M+K]+	487.185458	209.5
[M+H-H2O]+	431.219560	195.2
[M+HCOO]-	493.220501	222.4
[M+CH3COO]-	507.236151	215.3
[M+Na-2H]-	469.196966	205.0
[M]+	448.22175142	209.3
[M]-	448.22284858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.229576

207.6

[M+Na]+

471.211518

215.4

[M-H]-

447.215024

216.6

[M+NH4]+

466.256123

212.1

[M+K]+

487.185458

209.5

[M+H-H2O]+

431.219560

195.2

[M+HCOO]-

493.220501

222.4

[M+CH3COO]-

507.236151

215.3

[M+Na-2H]-

469.196966

205.0

[M]+

448.22175142

209.3

[M]-

448.22284858

209.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe