CID 5962587

Triacetylresveratrol

Structural Information

Molecular Formula

C₂₀H₁₈O₆

SMILES

CC(=O)OC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC(=O)C)OC(=O)C

InChI

InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4+

InChIKey

PDAYUJSOJIMKIS-SNAWJCMRSA-N

Compound name

[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 127
Patents: 354.11035 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]+	355.117626	180.2
[M+Na]+	377.099568	186.8
[M-H]-	353.103074	187.0
[M+NH4]+	372.144173	192.8
[M+K]+	393.073508	184.8
[M+H-H2O]+	337.107610	171.8
[M+HCOO]-	399.108551	201.5
[M+CH3COO]-	413.124201	212.8
[M+Na-2H]-	375.085016	179.7
[M]+	354.10980142	186.2
[M]-	354.11089858	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe