CID 2948

Damnacanthal

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3

InChIKey

IPDMWUNUULAXLU-UHFFFAOYSA-N

Compound name

3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 82
References: 1474
Patents: 282.05283 Da
Monoisotopic Mass: 2.5
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]+	283.06011	157.0
[M+Na]+	305.04205	168.4
[M-H]-	281.04555	162.3
[M+NH4]+	300.08665	174.9
[M+K]+	321.01599	164.4
[M+H-H2O]+	265.05009	150.5
[M+HCOO]-	327.05103	177.2
[M+CH3COO]-	341.06668	201.1
[M+Na-2H]-	303.02750	162.7
[M]+	282.05228	161.1
[M]-	282.05338	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe