CID 46926249

Liberine

Structural Information

Molecular Formula

C₈H₁₀N₄O₃

SMILES

CN1C2=C(C(=O)N(C(=N2)OC)C)NC1=O

InChI

InChI=1S/C8H10N4O3/c1-11-5-4(9-7(11)14)6(13)12(2)8(10-5)15-3/h1-3H3,(H,9,14)

InChIKey

IDVFNSHOEYLXJD-UHFFFAOYSA-N

Compound name

2-methoxy-1,9-dimethyl-7H-purine-6,8-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 118
Patents: 210.07529 Da
Monoisotopic Mass: -0.9
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]+	211.08257	143.6
[M+Na]+	233.06451	157.6
[M+NH4]+	228.10911	149.0
[M+K]+	249.03845	155.0
[M-H]-	209.06801	141.8
[M+Na-2H]-	231.04996	147.6
[M]+	210.07474	144.8
[M]-	210.07584	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe