CID 9883305

Gomphrenol

Structural Information

Molecular Formula

C₁₆H₁₀O₇

SMILES

C1OC2=C(O1)C(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O

InChI

InChI=1S/C16H10O7/c17-8-3-1-7(2-4-8)15-14(20)12(18)11-9(23-15)5-10-16(13(11)19)22-6-21-10/h1-5,17,19-20H,6H2

InChIKey

WBQNGHIOSSPSDW-UHFFFAOYSA-N

Compound name

7,9-dihydroxy-6-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 314.04266 Da
Monoisotopic Mass: 2.7
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]+	315.04994	164.8
[M+Na]+	337.03188	176.1
[M-H]-	313.03538	173.4
[M+NH4]+	332.07648	177.6
[M+K]+	353.00582	175.4
[M+H-H2O]+	297.03992	159.1
[M+HCOO]-	359.04086	181.3
[M+CH3COO]-	373.05651	177.5
[M+Na-2H]-	335.01733	171.1
[M]+	314.04211	170.1
[M]-	314.04321	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe