CID 14235025

103186-09-0

Structural Information

Molecular Formula

C₂₀H₂₂O₆

SMILES

CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCCC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C20H22O6/c1-12-16(18(24)20(26-3)19(25-2)17(12)23)14(10-7-11-15(21)22)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-11H2,1-3H3,(H,21,22)

InChIKey

KSKFDASBPHYPAW-UHFFFAOYSA-N

Compound name

5-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 358.14163 Da
Monoisotopic Mass: 2.9
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]+	359.148906	181.0
[M+Na]+	381.130848	187.6
[M-H]-	357.134354	186.5
[M+NH4]+	376.175453	193.1
[M+K]+	397.104788	185.2
[M+H-H2O]+	341.138890	173.1
[M+HCOO]-	403.139831	200.1
[M+CH3COO]-	417.155481	215.9
[M+Na-2H]-	379.116296	179.0
[M]+	358.14108142	186.2
[M]-	358.14217858	186.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe