CID 10379136

Aurentiacin a

Structural Information

Molecular Formula

C₁₇H₁₆O₄

SMILES

CC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=CC=C2)OC

InChI

InChI=1S/C17H16O4/c1-11-14(19)10-15(20)16(17(11)21-2)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+

InChIKey

PVTAUQXAGOXGNJ-CMDGGOBGSA-N

Compound name

(E)-1-(4,6-dihydroxy-2-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 284.10486 Da
Monoisotopic Mass: 3.9
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]+	285.112136	163.9
[M+Na]+	307.094078	172.1
[M-H]-	283.097584	168.6
[M+NH4]+	302.138683	178.6
[M+K]+	323.068018	167.7
[M+H-H2O]+	267.102120	156.8
[M+HCOO]-	329.103061	184.5
[M+CH3COO]-	343.118711	197.7
[M+Na-2H]-	305.079526	165.5
[M]+	284.10431142	165.6
[M]-	284.10540858	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe