CID 592220

11,12-dimethoxydihydrokawain

Structural Information

Molecular Formula

C₁₆H₂₀O₅

SMILES

COC1=CC(=O)OC(C1)CCC2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3

InChIKey

HEURTYMJWQPWNN-UHFFFAOYSA-N

Compound name

2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 292.13107 Da
Monoisotopic Mass: 2.7
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]+	293.138346	165.5
[M+Na]+	315.120288	172.9
[M-H]-	291.123794	173.0
[M+NH4]+	310.164893	179.9
[M+K]+	331.094228	172.4
[M+H-H2O]+	275.128330	157.6
[M+HCOO]-	337.129271	186.6
[M+CH3COO]-	351.144921	203.0
[M+Na-2H]-	313.105736	168.8
[M]+	292.13052142	171.2
[M]-	292.13161858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe