CID 14630594

Lapathinol

Structural Information

Molecular Formula

C₁₇H₁₆O₆

SMILES

COC1=C2C(=C(C3=C1OCO3)O)C(C(CO2)C4=CC=CC=C4)O

InChI

InChI=1S/C17H16O6/c1-20-16-14-11(13(19)15-17(16)23-8-22-15)12(18)10(7-21-14)9-5-3-2-4-6-9/h2-6,10,12,18-19H,7-8H2,1H3

InChIKey

ZMBBHXKABSUVRA-UHFFFAOYSA-N

Compound name

4-methoxy-7-phenyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene-8,9-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 316.0947 Da
Monoisotopic Mass: 2.0
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]+	317.101976	168.4
[M+Na]+	339.083918	176.8
[M-H]-	315.087424	176.8
[M+NH4]+	334.128523	181.5
[M+K]+	355.057858	176.6
[M+H-H2O]+	299.091960	162.4
[M+HCOO]-	361.092901	182.9
[M+CH3COO]-	375.108551	180.0
[M+Na-2H]-	337.069366	173.2
[M]+	316.09415142	171.6
[M]-	316.09524858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe