CID 10333412

Thunberginol c

Structural Information

Molecular Formula

C₁₅H₁₂O₅

SMILES

C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2

InChIKey

WMAITHDYVBQITD-UHFFFAOYSA-N

Compound name

6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 272.06848 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]+	273.075756	157.5
[M+Na]+	295.057698	166.3
[M-H]-	271.061204	162.7
[M+NH4]+	290.102303	171.7
[M+K]+	311.031638	163.1
[M+H-H2O]+	255.065740	150.7
[M+HCOO]-	317.066681	174.1
[M+CH3COO]-	331.082331	192.4
[M+Na-2H]-	293.043146	162.4
[M]+	272.06793142	156.7
[M]-	272.06902858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe