CID 203838

Mutaaspergillic acid

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃

SMILES

CC(C)CC1=NC=C(N(C1=O)O)C(C)(C)O

InChI

InChI=1S/C11H18N2O3/c1-7(2)5-8-10(14)13(16)9(6-12-8)11(3,4)15/h6-7,15-16H,5H2,1-4H3

InChIKey

LLLBVGMYOBFXHJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.13174 Da
Monoisotopic Mass: 0.5
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]+	227.139016	151.4
[M+Na]+	249.120958	160.2
[M-H]-	225.124464	150.4
[M+NH4]+	244.165563	166.2
[M+K]+	265.094898	157.7
[M+H-H2O]+	209.129000	145.2
[M+HCOO]-	271.129941	167.8
[M+CH3COO]-	285.145591	187.8
[M+Na-2H]-	247.106406	155.0
[M]+	226.13119142	152.9
[M]-	226.13228858	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe