CID 44594137

Chembl2059388

Structural Information

Molecular Formula

C₂₂H₁₈O₃

SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)/C=C/C3=CC=C(C=C3)O)O

InChI

InChI=1S/C22H18O3/c23-20-9-5-16(6-10-20)1-3-18-13-19(15-22(25)14-18)4-2-17-7-11-21(24)12-8-17/h1-15,23-25H/b3-1+,4-2+

InChIKey

ICUPUOLNNGGWKO-ZPUQHVIOSA-N

Compound name

3,5-bis[(E)-2-(4-hydroxyphenyl)ethenyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 330.12558 Da
Monoisotopic Mass: 5.4
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]+	331.13286	179.3
[M+Na]+	353.11480	186.5
[M-H]-	329.11830	185.3
[M+NH4]+	348.15940	191.0
[M+K]+	369.08874	178.5
[M+H-H2O]+	313.12284	170.8
[M+HCOO]-	375.12378	198.7
[M+CH3COO]-	389.13943	202.9
[M+Na-2H]-	351.10025	181.2
[M]+	330.12503	177.2
[M]-	330.12613	177.2

Literature stripe

literature stripe

Patent stripe

patents stripe