CID 5324562

Peucedanone

Structural Information

Molecular Formula

C₁₄H₁₄O₅

SMILES

CC(C)(C(=O)CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O

InChI

InChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3

InChIKey

HCVVJUMQCNQCCT-UHFFFAOYSA-N

Compound name

7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 13
Patents: 262.08414 Da
Monoisotopic Mass: 1.1
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]+	263.09142	154.8
[M+Na]+	285.07336	163.8
[M-H]-	261.07686	158.1
[M+NH4]+	280.11796	170.3
[M+K]+	301.04730	162.1
[M+H-H2O]+	245.08140	149.3
[M+HCOO]-	307.08234	172.5
[M+CH3COO]-	321.09799	192.7
[M+Na-2H]-	283.05881	161.5
[M]+	262.08359	158.2
[M]-	262.08469	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe