CID 118752993

Biib021 metabolite m16

Structural Information

Molecular Formula

C₁₃H₁₃ClN₆O₂

SMILES

CC1=CNC(=C(C1=O)C)CN2C3=C(C(=NC(=N3)N)Cl)NC2=O

InChI

InChI=1S/C13H13ClN6O2/c1-5-3-16-7(6(2)9(5)21)4-20-11-8(17-13(20)22)10(14)18-12(15)19-11/h3H,4H2,1-2H3,(H,16,21)(H,17,22)(H2,15,18,19)

InChIKey

VOZVEEVYDNBWRG-UHFFFAOYSA-N

Compound name

2-amino-6-chloro-9-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-7H-purin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 320.07886 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

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]+	321.086136	174.7
[M+Na]+	343.068078	189.5
[M-H]-	319.071584	175.2
[M+NH4]+	338.112683	185.2
[M+K]+	359.042018	180.6
[M+H-H2O]+	303.076120	165.9
[M+HCOO]-	365.077061	187.8
[M+CH3COO]-	379.092711	185.2
[M+Na-2H]-	341.053526	177.0
[M]+	320.07831142	177.8
[M]-	320.07940858	177.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.