CID 44259051

Citrusinol

Structural Information

Molecular Formula

C₂₀H₁₆O₆

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)C

InChI

InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3

InChIKey

OKQQXHUICMLKQI-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 8
Patents: 352.0947 Da
Monoisotopic Mass: 3.8
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]+	353.101976	180.8
[M+Na]+	375.083918	192.4
[M-H]-	351.087424	188.5
[M+NH4]+	370.128523	193.7
[M+K]+	391.057858	190.1
[M+H-H2O]+	335.091960	172.7
[M+HCOO]-	397.092901	195.6
[M+CH3COO]-	411.108551	192.2
[M+Na-2H]-	373.069366	187.2
[M]+	352.09415142	185.1
[M]-	352.09524858	185.1

Literature stripe

literature stripe

Patent stripe

patents stripe