CID 458184

Schembl16226200

Structural Information

Molecular Formula

C₁₇H₁₄O₆

SMILES

COC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC)O

InChI

InChI=1S/C17H14O6/c1-21-8-6-10-13(12(7-8)23-3)15(18)9-4-5-11(22-2)17(20)14(9)16(10)19/h4-7,20H,1-3H3

InChIKey

HPBGDGDUVNXIJA-UHFFFAOYSA-N

Compound name

1-hydroxy-2,5,7-trimethoxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.07904 Da
Monoisotopic Mass: 3.0
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]+	315.086316	165.8
[M+Na]+	337.068258	176.9
[M-H]-	313.071764	171.1
[M+NH4]+	332.112863	182.6
[M+K]+	353.042198	174.2
[M+H-H2O]+	297.076300	158.9
[M+HCOO]-	359.077241	185.5
[M+CH3COO]-	373.092891	208.4
[M+Na-2H]-	335.053706	170.3
[M]+	314.07849142	172.8
[M]-	314.07958858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe