CID 5321980

Toralactone

Structural Information

Molecular Formula

C₁₅H₁₂O₅

SMILES

CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC

InChI

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

InChIKey

WEHXAEGTVPWKDY-UHFFFAOYSA-N

Compound name

9,10-dihydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1
Patents: 272.06848 Da
Monoisotopic Mass: 3.3
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]+	273.075756	155.6
[M+Na]+	295.057698	168.6
[M-H]-	271.061204	161.2
[M+NH4]+	290.102303	172.4
[M+K]+	311.031638	165.9
[M+H-H2O]+	255.065740	149.1
[M+HCOO]-	317.066681	176.2
[M+CH3COO]-	331.082331	196.9
[M+Na-2H]-	293.043146	163.7
[M]+	272.06793142	162.5
[M]-	272.06902858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe