CID 9860333

Chebi:142788

Structural Information

Molecular Formula

C₁₄H₁₀O₆

SMILES

CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)O)O

InChI

InChI=1S/C14H10O6/c1-4-2-5(15)9-11-8(4)6(16)3-7(17)10(11)13(19)14(20)12(9)18/h2-3,16-20H,1H3

InChIKey

MUSSJBQKWRHIEX-UHFFFAOYSA-N

Compound name

4,6,7,8,9-pentahydroxy-3-methylphenalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 274.04773 Da
Monoisotopic Mass: 2.4
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]+	275.05501	157.2
[M+Na]+	297.03695	168.5
[M-H]-	273.04045	157.3
[M+NH4]+	292.08155	173.5
[M+K]+	313.01089	164.2
[M+H-H2O]+	257.04499	152.4
[M+HCOO]-	319.04593	171.6
[M+CH3COO]-	333.06158	194.4
[M+Na-2H]-	295.02240	161.1
[M]+	274.04718	159.2
[M]-	274.04828	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe