CID 192550

Dihydrocalythropsin

Structural Information

Molecular Formula

C₁₆H₁₆O₅

SMILES

COC1=CC(=C(C=C1)C(=O)CCC2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C16H16O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h3-5,7-9,18-20H,2,6H2,1H3

InChIKey

DLFRZAUWKODFLD-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 288.09976 Da
Monoisotopic Mass: 3.0
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]+	289.10704	163.8
[M+Na]+	311.08898	171.4
[M-H]-	287.09248	167.2
[M+NH4]+	306.13358	177.5
[M+K]+	327.06292	167.7
[M+H-H2O]+	271.09702	156.8
[M+HCOO]-	333.09796	183.1
[M+CH3COO]-	347.11361	196.1
[M+Na-2H]-	309.07443	165.5
[M]+	288.09921	165.5
[M]-	288.10031	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe