CID 9926336

Santal

Structural Information

Molecular Formula

C₁₆H₁₂O₆

SMILES

COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3

InChIKey

OEYQBKYISMRWQB-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 2085
Patents: 300.0634 Da
Monoisotopic Mass: 2.6
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]+	301.07068	164.6
[M+Na]+	323.05262	180.3
[M+NH4]+	318.09722	171.3
[M+K]+	339.02656	174.9
[M-H]-	299.05612	168.9
[M+Na-2H]-	321.03807	170.7
[M]+	300.06285	168.1
[M]-	300.06395	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe