CID 99148

Atromentin

Structural Information

Molecular Formula

C₁₈H₁₂O₆

SMILES

C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O

InChI

InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H

InChIKey

FKQQKMGWCJGUCS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 817
Patents: 324.0634 Da
Monoisotopic Mass: 2.3
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]+	325.070676	170.9
[M+Na]+	347.052618	180.3
[M-H]-	323.056124	177.1
[M+NH4]+	342.097223	182.5
[M+K]+	363.026558	175.2
[M+H-H2O]+	307.060660	163.1
[M+HCOO]-	369.061601	189.1
[M+CH3COO]-	383.077251	201.5
[M+Na-2H]-	345.038066	171.8
[M]+	324.06285142	170.1
[M]-	324.06394858	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe