CID 44259771

Candidol

Structural Information

Molecular Formula

C₁₈H₁₆O₇

SMILES

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

InChI

InChI=1S/C18H16O7/c1-22-12-8-11-13(18(24-3)17(12)23-2)14(20)15(21)16(25-11)9-4-6-10(19)7-5-9/h4-8,19,21H,1-3H3

InChIKey

QWPGGRVLMOVFDM-UHFFFAOYSA-N

Compound name

3-hydroxy-2-(4-hydroxyphenyl)-5,6,7-trimethoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 344.0896 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]+	345.09688	175.2
[M+Na]+	367.07882	186.2
[M-H]-	343.08232	182.7
[M+NH4]+	362.12342	187.6
[M+K]+	383.05276	184.8
[M+H-H2O]+	327.08686	167.0
[M+HCOO]-	389.08780	195.3
[M+CH3COO]-	403.10345	210.3
[M+Na-2H]-	365.06427	179.6
[M]+	344.08905	183.6
[M]-	344.09015	183.6

Literature stripe

literature stripe

Patent stripe

patents stripe