CID 12548

7-hydroxyemodin

Structural Information

Molecular Formula

C₁₅H₁₀O₆

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)O)O

InChI

InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3

InChIKey

OWKHJRBCPBBUGG-UHFFFAOYSA-N

Compound name

1,2,3,8-tetrahydroxy-6-methylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 286.04773 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]+	287.055006	158.2
[M+Na]+	309.036948	169.8
[M-H]-	285.040454	160.2
[M+NH4]+	304.081553	174.3
[M+K]+	325.010888	165.3
[M+H-H2O]+	269.044990	152.9
[M+HCOO]-	331.045931	173.9
[M+CH3COO]-	345.061581	197.6
[M+Na-2H]-	307.022396	161.7
[M]+	286.04718142	159.7
[M]-	286.04827858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe