CID 12313148

Nataloe-emodin

Structural Information

Molecular Formula

C₁₅H₁₀O₅

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O

InChI

InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3

InChIKey

WLOSKKPZIOUGFB-UHFFFAOYSA-N

Compound name

1,2,8-trihydroxy-6-methylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 270.05283 Da
Monoisotopic Mass: 2.7
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]+	271.060106	154.8
[M+Na]+	293.042048	166.4
[M-H]-	269.045554	157.9
[M+NH4]+	288.086653	172.2
[M+K]+	309.015988	161.7
[M+H-H2O]+	253.050090	149.3
[M+HCOO]-	315.051031	172.1
[M+CH3COO]-	329.066681	195.8
[M+Na-2H]-	291.027496	159.4
[M]+	270.05228142	156.2
[M]-	270.05337858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe