CID 118753270

5-hydroxymethyl-biib021

Structural Information

Molecular Formula

C₁₄H₁₅ClN₆O₂

SMILES

CC1=C(C(=CN=C1CN2C=NC3=C2N=C(N=C3Cl)N)CO)OC

InChI

InChI=1S/C14H15ClN6O2/c1-7-9(17-3-8(5-22)11(7)23-2)4-21-6-18-10-12(15)19-14(16)20-13(10)21/h3,6,22H,4-5H2,1-2H3,(H2,16,19,20)

InChIKey

KPMYVWBVTQHIQI-UHFFFAOYSA-N

Compound name

[6-[(2-amino-6-chloropurin-9-yl)methyl]-4-methoxy-5-methyl-3-pyridinyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 334.0945 Da
Monoisotopic Mass: 0.7
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]+	335.101776	177.6
[M+Na]+	357.083718	190.9
[M-H]-	333.087224	178.7
[M+NH4]+	352.128323	187.9
[M+K]+	373.057658	183.7
[M+H-H2O]+	317.091760	167.7
[M+HCOO]-	379.092701	191.5
[M+CH3COO]-	393.108351	188.0
[M+Na-2H]-	355.069166	180.8
[M]+	334.09395142	183.7
[M]-	334.09504858	183.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.