CID 5384810

69306-85-0

Structural Information

Molecular Formula

C₂₁H₂₀O₈

SMILES

CCCC(=O)OC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC

InChI

InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3

InChIKey

ZRKHWLRSNPTLPH-UHFFFAOYSA-N

Compound name

[3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl] butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.1158 Da
Monoisotopic Mass: 3.8
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]+	401.123076	190.4
[M+Na]+	423.105018	199.6
[M-H]-	399.108524	197.2
[M+NH4]+	418.149623	200.1
[M+K]+	439.078958	198.5
[M+H-H2O]+	383.113060	181.5
[M+HCOO]-	445.114001	208.6
[M+CH3COO]-	459.129651	221.2
[M+Na-2H]-	421.090466	192.1
[M]+	400.11525142	199.7
[M]-	400.11634858	199.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.