CID 136961852

Biib021 metabolite m6

Structural Information

Molecular Formula
C14H16N6O2
SMILES
CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C14H16N6O2/c1-7-4-16-9(8(2)11(7)22-3)5-20-6-17-10-12(20)18-14(15)19-13(10)21/h4,6H,5H2,1-3H3,(H3,15,18,19,21)
InChIKey
XTGVOKJNROZXIC-UHFFFAOYSA-N
Compound name
2-amino-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.13348 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.140756 172.7
[M+Na]+ 323.122698 185.9
[M-H]- 299.126204 174.3
[M+NH4]+ 318.167303 183.6
[M+K]+ 339.096638 179.2
[M+H-H2O]+ 283.130740 162.9
[M+HCOO]- 345.131681 191.5
[M+CH3COO]- 359.147331 183.6
[M+Na-2H]- 321.108146 176.3
[M]+ 300.13293142 176.3
[M]- 300.13402858 176.3
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.