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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08614 174.7
[M+Na]+ 343.06808 189.5
[M-H]- 319.07158 175.2
[M+NH4]+ 338.11268 185.2
[M+K]+ 359.04202 180.6
[M+H-H2O]+ 303.07612 165.9
[M+HCOO]- 365.07706 187.8
[M+CH3COO]- 379.09271 185.2
[M+Na-2H]- 341.05353 177.0
[M]+ 320.07831 177.8
[M]- 320.07941 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.