CID 15479311

Oaxacacin

Structural Information

Molecular Formula

C₂₁H₂₀O₄

SMILES

CC1(C=CC2=C(O1)C=C(C(=C2OC)C(=O)/C=C/C3=CC=CC=C3)O)C

InChI

InChI=1S/C21H20O4/c1-21(2)12-11-15-18(25-21)13-17(23)19(20(15)24-3)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+

InChIKey

MUPBTLMABJJBPD-MDZDMXLPSA-N

Compound name

(E)-1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 336.13617 Da
Monoisotopic Mass: 4.8
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]+	337.143446	179.6
[M+Na]+	359.125388	187.9
[M-H]-	335.128894	186.8
[M+NH4]+	354.169993	194.4
[M+K]+	375.099328	184.5
[M+H-H2O]+	319.133430	171.7
[M+HCOO]-	381.134371	197.6
[M+CH3COO]-	395.150021	209.9
[M+Na-2H]-	357.110836	183.5
[M]+	336.13562142	182.7
[M]-	336.13671858	182.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.