CID 5646

Usnic acid

Structural Information

Molecular Formula

C₁₈H₁₆O₇

SMILES

CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O

InChI

InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3

InChIKey

CUCUKLJLRRAKFN-UHFFFAOYSA-N

Compound name

2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 513
References: 3065
Patents: 344.0896 Da
Monoisotopic Mass: 1.4
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]+	345.096876	170.8
[M+Na]+	367.078818	181.8
[M-H]-	343.082324	175.6
[M+NH4]+	362.123423	188.2
[M+K]+	383.052758	179.8
[M+H-H2O]+	327.086860	167.4
[M+HCOO]-	389.087801	185.5
[M+CH3COO]-	403.103451	213.5
[M+Na-2H]-	365.064266	171.1
[M]+	344.08905142	176.2
[M]-	344.09014858	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe