CID 23955862

Compound np-013664

Structural Information

Molecular Formula

C₁₆H₁₆O₆

SMILES

CC1CC(=O)C=C(C12C(=O)C3=C(C=C(C=C3O2)OC)O)OC

InChI

InChI=1S/C16H16O6/c1-8-4-9(17)5-13(21-3)16(8)15(19)14-11(18)6-10(20-2)7-12(14)22-16/h5-8,18H,4H2,1-3H3

InChIKey

RFVMVHYMAGKNDK-UHFFFAOYSA-N

Compound name

4-hydroxy-3',6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 304.0947 Da
Monoisotopic Mass: 1.8
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]+	305.101976	163.2
[M+Na]+	327.083918	173.9
[M-H]-	303.087424	170.4
[M+NH4]+	322.128523	182.2
[M+K]+	343.057858	172.2
[M+H-H2O]+	287.091960	158.2
[M+HCOO]-	349.092901	182.0
[M+CH3COO]-	363.108551	202.7
[M+Na-2H]-	325.069366	166.7
[M]+	304.09415142	168.0
[M]-	304.09524858	168.0

Literature stripe

literature stripe

Patent stripe

patents stripe