CID 5901370

Pedicin

Structural Information

Molecular Formula

C₁₈H₁₈O₆

SMILES

COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)OC)OC)O

InChI

InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+

InChIKey

PPRMAMORBLMPSR-MDZDMXLPSA-N

Compound name

(E)-1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 22
Patents: 330.11035 Da
Monoisotopic Mass: 3.4
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]+	331.11763	173.6
[M+Na]+	353.09957	181.8
[M-H]-	329.10307	178.5
[M+NH4]+	348.14417	186.5
[M+K]+	369.07351	178.7
[M+H-H2O]+	313.10761	165.9
[M+HCOO]-	375.10855	194.1
[M+CH3COO]-	389.12420	206.5
[M+Na-2H]-	351.08502	174.2
[M]+	330.10980	178.9
[M]-	330.11090	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe