CID 44257483

Glyceollidin i

Structural Information

Molecular Formula

C₂₀H₂₀O₅

SMILES

CC(=CCC1=C(C=CC2=C1OCC3(C2OC4=C3C=CC(=C4)O)O)O)C

InChI

InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3

InChIKey

NLHMQOCIFRDSNU-UHFFFAOYSA-N

Compound name

4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 13
Patents: 340.13107 Da
Monoisotopic Mass: 3.1
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]+	341.138346	179.0
[M+Na]+	363.120288	187.6
[M-H]-	339.123794	183.0
[M+NH4]+	358.164893	195.1
[M+K]+	379.094228	184.3
[M+H-H2O]+	323.128330	173.6
[M+HCOO]-	385.129271	190.4
[M+CH3COO]-	399.144921	189.2
[M+Na-2H]-	361.105736	182.7
[M]+	340.13052142	181.0
[M]-	340.13161858	181.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe