CID 9819966

Bm-2419-1

Structural Information

Molecular Formula

C₁₈H₁₀O₈

SMILES

C1=C(C=C(C2=C1C(=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)O)O

InChI

InChI=1S/C18H10O8/c19-5-1-7-11(9(21)3-5)17(25)14-13(15(7)23)16(24)8-2-6(20)4-10(22)12(8)18(14)26/h1-4,19-23,25H

InChIKey

PHYUQMBGSCMYTB-UHFFFAOYSA-N

Compound name

1,3,6,8,10,11-hexahydroxytetracene-5,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 354.03757 Da
Monoisotopic Mass: 3.1
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]+	355.04485	174.4
[M+Na]+	377.02679	185.6
[M-H]-	353.03029	174.9
[M+NH4]+	372.07139	187.0
[M+K]+	393.00073	181.2
[M+H-H2O]+	337.03483	168.3
[M+HCOO]-	399.03577	185.5
[M+CH3COO]-	413.05142	209.4
[M+Na-2H]-	375.01224	177.7
[M]+	354.03702	176.0
[M]-	354.03812	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe