CID 291857

Nsc157411

Structural Information

Molecular Formula

C₂₀H₁₆O₅

SMILES

C1C=CCC(C1C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O

InChI

InChI=1S/C20H16O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-2,5-10,13-14,21H,3-4H2,(H,23,24)

InChIKey

FLDZRODHZDNSHW-UHFFFAOYSA-N

Compound name

6-(3-hydroxy-6-oxoxanthen-9-yl)cyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 336.09976 Da
Monoisotopic Mass: 2.0
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]+	337.10704	174.3
[M+Na]+	359.08898	182.3
[M-H]-	335.09248	181.1
[M+NH4]+	354.13358	187.0
[M+K]+	375.06292	178.5
[M+H-H2O]+	319.09702	166.0
[M+HCOO]-	381.09796	189.3
[M+CH3COO]-	395.11361	184.7
[M+Na-2H]-	357.07443	178.7
[M]+	336.09921	174.1
[M]-	336.10031	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe