PubChemLite - Setaricin (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(CO4)O)O)O)O

InChI

InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3

InChIKey

MJMGQZTXKNKYCG-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-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]+	463.12348	204.5
[M+Na]+	485.10542	211.5
[M-H]-	461.10892	211.3
[M+NH4]+	480.15002	207.8
[M+K]+	501.07936	212.7
[M+H-H2O]+	445.11346	194.6
[M+HCOO]-	507.11440	214.7
[M+CH3COO]-	521.13005	229.5
[M+Na-2H]-	483.09087	204.5
[M]+	462.11565	209.9
[M]-	462.11675	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

204.5

[M+Na]+

485.10542

211.5

[M-H]-

461.10892

211.3

[M+NH4]+

480.15002

207.8

[M+K]+

501.07936

212.7

[M+H-H2O]+

445.11346

194.6

[M+HCOO]-

507.11440

214.7

[M+CH3COO]-

521.13005

229.5

[M+Na-2H]-

483.09087

204.5

[M]+

462.11565

209.9

[M]-

462.11675

209.9

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

Setaricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe