CID 16736319

O-desmethyl biib021

Structural Information

Molecular Formula

C₁₃H₁₃ClN₆O

SMILES

CC1=CNC(=C(C1=O)C)CN2C=NC3=C2N=C(N=C3Cl)N

InChI

InChI=1S/C13H13ClN6O/c1-6-3-16-8(7(2)10(6)21)4-20-5-17-9-11(14)18-13(15)19-12(9)20/h3,5H,4H2,1-2H3,(H,16,21)(H2,15,18,19)

InChIKey

UBBCAAXVXOVGLY-UHFFFAOYSA-N

Compound name

2-[(2-amino-6-chloropurin-9-yl)methyl]-3,5-dimethyl-1H-pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 25
Patents: 304.08392 Da
Monoisotopic Mass: 1.2
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]+	305.09120	171.1
[M+Na]+	327.07314	185.4
[M-H]-	303.07664	172.3
[M+NH4]+	322.11774	182.7
[M+K]+	343.04708	177.1
[M+H-H2O]+	287.08118	161.5
[M+HCOO]-	349.08212	185.3
[M+CH3COO]-	363.09777	182.0
[M+Na-2H]-	325.05859	174.5
[M]+	304.08337	174.8
[M]-	304.08447	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe