CID 11110998

Averythrin

Structural Information

Molecular Formula

C₂₀H₁₈O₆

SMILES

CCCC/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O

InChI

InChI=1S/C20H18O6/c1-2-3-4-5-6-11-14(22)9-13-17(19(11)25)20(26)16-12(18(13)24)7-10(21)8-15(16)23/h5-9,21-23,25H,2-4H2,1H3/b6-5+

InChIKey

RTXQNGWQTJTHCK-AATRIKPKSA-N

Compound name

2-[(E)-hex-1-enyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 354.11035 Da
Monoisotopic Mass: 4.5
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]+	355.11763	179.9
[M+Na]+	377.09957	189.6
[M-H]-	353.10307	180.9
[M+NH4]+	372.14417	193.2
[M+K]+	393.07351	183.5
[M+H-H2O]+	337.10761	173.7
[M+HCOO]-	399.10855	194.1
[M+CH3COO]-	413.12420	211.1
[M+Na-2H]-	375.08502	180.9
[M]+	354.10980	182.2
[M]-	354.11090	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe