CID 137150099

Avotaciclib

Structural Information

Molecular Formula

C₁₃H₁₁N₇O

SMILES

C1=CC(=NC(=C1O)C2=NC(=NC=C2)N)C3=NC(=NC=C3)N

InChI

InChI=1S/C13H11N7O/c14-12-16-5-3-8(19-12)7-1-2-10(21)11(18-7)9-4-6-17-13(15)20-9/h1-6,21H,(H2,14,16,19)(H2,15,17,20)

InChIKey

VFVAQKKPFOPZEA-UHFFFAOYSA-N

Compound name

2,6-bis(2-aminopyrimidin-4-yl)pyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 36
Patents: 281.1025 Da
Monoisotopic Mass: -0.2
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]+	282.10978	167.1
[M+Na]+	304.09172	177.2
[M-H]-	280.09522	169.4
[M+NH4]+	299.13632	174.3
[M+K]+	320.06566	169.8
[M+H-H2O]+	264.09976	155.7
[M+HCOO]-	326.10070	185.7
[M+CH3COO]-	340.11635	176.7
[M+Na-2H]-	302.07717	174.3
[M]+	281.10195	163.7
[M]-	281.10305	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe