CID 73679

Hydroxyaspergillic acid

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₃

SMILES

CCC(C)(C1=CN=C(C(=O)N1O)CC(C)C)O

InChI

InChI=1S/C12H20N2O3/c1-5-12(4,16)10-7-13-9(6-8(2)3)11(15)14(10)17/h7-8,16-17H,5-6H2,1-4H3

InChIKey

ARNQMQXMJRUMRP-UHFFFAOYSA-N

Compound name

1-hydroxy-6-(2-hydroxybutan-2-yl)-3-(2-methylpropyl)pyrazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 240.1474 Da
Monoisotopic Mass: 1.0
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]+	241.15468	156.0
[M+Na]+	263.13662	166.8
[M+NH4]+	258.18122	160.9
[M+K]+	279.11056	163.3
[M-H]-	239.14012	154.0
[M+Na-2H]-	261.12207	159.1
[M]+	240.14685	156.7
[M]-	240.14795	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe