CID 10476327

Sculezonone b

Structural Information

Molecular Formula

C₂₀H₂₀O₉

SMILES

CC1=C2C3=C(C(=C1O)O)C(=O)C(C(=O)C3=C(C(=C2O)OC)O)(C(C)(C)C(=O)C)O

InChI

InChI=1S/C20H20O9/c1-6-8-9-10(13(23)12(6)22)17(26)20(28,19(3,4)7(2)21)18(27)11(9)15(25)16(29-5)14(8)24/h22-25,28H,1-5H3

InChIKey

NKDAVCHIYATDKS-UHFFFAOYSA-N

Compound name

2,4,5,7,9-pentahydroxy-8-methoxy-6-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 404.11072 Da
Monoisotopic Mass: 3.1
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]+	405.117996	188.3
[M+Na]+	427.099938	197.8
[M-H]-	403.103444	187.7
[M+NH4]+	422.144543	200.9
[M+K]+	443.073878	196.3
[M+H-H2O]+	387.107980	184.2
[M+HCOO]-	449.108921	196.8
[M+CH3COO]-	463.124571	222.9
[M+Na-2H]-	425.085386	189.9
[M]+	404.11017142	194.1
[M]-	404.11126858	194.1

Literature stripe

literature stripe

Patent stripe

patents stripe