PubChemLite - 3-o-demethylamorphigenin (C22H20O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O

InChI

InChI=1S/C22H20O7/c1-10(8-23)16-6-13-15(28-16)4-3-11-21(25)20-12-5-18(26-2)14(24)7-17(12)27-9-19(20)29-22(11)13/h3-5,7,16,19-20,23-24H,1,6,8-9H2,2H3

InChIKey

ABUBWVZSQKAKIK-UHFFFAOYSA-N

Compound name

17-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16-methoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

Related CIDs

2D Structure

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]+	397.12818	188.8
[M+Na]+	419.11012	196.4
[M-H]-	395.11362	195.1
[M+NH4]+	414.15472	200.4
[M+K]+	435.08406	195.2
[M+H-H2O]+	379.11816	182.5
[M+HCOO]-	441.11910	197.0
[M+CH3COO]-	455.13475	198.0
[M+Na-2H]-	417.09557	190.9
[M]+	396.12035	192.2
[M]-	396.12145	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12818

188.8

[M+Na]+

419.11012

196.4

[M-H]-

395.11362

195.1

[M+NH4]+

414.15472

200.4

[M+K]+

435.08406

195.2

[M+H-H2O]+

379.11816

182.5

[M+HCOO]-

441.11910

197.0

[M+CH3COO]-

455.13475

198.0

[M+Na-2H]-

417.09557

190.9

[M]+

396.12035

192.2

[M]-

396.12145

192.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-o-demethylamorphigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe