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]+	397.128176	188.8
[M+Na]+	419.110118	196.4
[M-H]-	395.113624	195.1
[M+NH4]+	414.154723	200.4
[M+K]+	435.084058	195.2
[M+H-H2O]+	379.118160	182.5
[M+HCOO]-	441.119101	197.0
[M+CH3COO]-	455.134751	198.0
[M+Na-2H]-	417.095566	190.9
[M]+	396.12035142	192.2
[M]-	396.12144858	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.128176

188.8

[M+Na]+

419.110118

196.4

[M-H]-

395.113624

195.1

[M+NH4]+

414.154723

200.4

[M+K]+

435.084058

195.2

[M+H-H2O]+

379.118160

182.5

[M+HCOO]-

441.119101

197.0

[M+CH3COO]-

455.134751

198.0

[M+Na-2H]-

417.095566

190.9

[M]+

396.12035142

192.2

[M]-

396.12144858

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