CID 21593949

Ascocorynin

Structural Information

Molecular Formula

C₁₈H₁₂O₅

SMILES

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

InChI

InChI=1S/C18H12O5/c19-12-8-6-11(7-9-12)14-17(22)15(20)13(16(21)18(14)23)10-4-2-1-3-5-10/h1-9,19-20,23H

InChIKey

PNTORJXTFRBTDZ-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3-(4-hydroxyphenyl)-6-phenylcyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 308.06848 Da
Monoisotopic Mass: 2.7
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]+	309.075756	167.7
[M+Na]+	331.057698	177.0
[M-H]-	307.061204	174.9
[M+NH4]+	326.102303	180.5
[M+K]+	347.031638	171.7
[M+H-H2O]+	291.065740	159.8
[M+HCOO]-	353.066681	187.3
[M+CH3COO]-	367.082331	199.8
[M+Na-2H]-	329.043146	169.6
[M]+	308.06793142	166.8
[M]-	308.06902858	166.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.