CID 10330203

5- methyl honey aspergillin

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1CC2=C(C=CC(=C2C(=O)O1)O)C

InChI

InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3

InChIKey

YETSBBYQOFXYGV-UHFFFAOYSA-N

Compound name

8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 192.07864 Da
Monoisotopic Mass: 2.8
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]+	193.085916	137.6
[M+Na]+	215.067858	147.2
[M-H]-	191.071364	142.2
[M+NH4]+	210.112463	157.1
[M+K]+	231.041798	145.6
[M+H-H2O]+	175.075900	132.5
[M+HCOO]-	237.076841	157.0
[M+CH3COO]-	251.092491	182.9
[M+Na-2H]-	213.053306	143.9
[M]+	192.07809142	138.2
[M]-	192.07918858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe