PubChemLite - 6,8-di-o-methylaverufin (C22H20O7)

Structural Information

Molecular Formula

SMILES

CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)OC

InChI

InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3

InChIKey

UOWSTUZKQCORDT-UHFFFAOYSA-N

Compound name

3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

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	187.7
[M+Na]+	419.11012	196.9
[M-H]-	395.11362	193.3
[M+NH4]+	414.15472	202.1
[M+K]+	435.08406	195.8
[M+H-H2O]+	379.11816	178.5
[M+HCOO]-	441.11910	196.4
[M+CH3COO]-	455.13475	197.3
[M+Na-2H]-	417.09557	194.1
[M]+	396.12035	192.9
[M]-	396.12145	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12818

187.7

[M+Na]+

419.11012

196.9

[M-H]-

395.11362

193.3

[M+NH4]+

414.15472

202.1

[M+K]+

435.08406

195.8

[M+H-H2O]+

379.11816

178.5

[M+HCOO]-

441.11910

196.4

[M+CH3COO]-

455.13475

197.3

[M+Na-2H]-

417.09557

194.1

[M]+

396.12035

192.9

[M]-

396.12145

192.9

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

6,8-di-o-methylaverufin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe