CID 5360741

Alternariol monomethyl ether

Structural Information

Molecular Formula

C₁₅H₁₂O₅

SMILES

CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O

InChI

InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3

InChIKey

LCSDQFNUYFTXMT-UHFFFAOYSA-N

Compound name

3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 134
References: 127
Patents: 272.06848 Da
Monoisotopic Mass: 3.2
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]+	273.07576	155.6
[M+Na]+	295.05770	168.6
[M-H]-	271.06120	161.2
[M+NH4]+	290.10230	172.4
[M+K]+	311.03164	165.9
[M+H-H2O]+	255.06574	149.1
[M+HCOO]-	317.06668	176.2
[M+CH3COO]-	331.08233	196.9
[M+Na-2H]-	293.04315	163.7
[M]+	272.06793	162.5
[M]-	272.06903	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe