PubChemLite - Ononin (C22H22O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3

InChIKey

MGJLSBDCWOSMHL-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	431.13365	199.4
[M+Na]+	453.11559	212.8
[M+NH4]+	448.16019	203.8
[M+K]+	469.08953	208.9
[M-H]-	429.11909	205.3
[M+Na-2H]-	451.10104	202.4
[M]+	430.12582	202.8
[M]-	430.12692	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13365

199.4

[M+Na]+

453.11559

212.8

[M+NH4]+

448.16019

203.8

[M+K]+

469.08953

208.9

[M-H]-

429.11909

205.3

[M+Na-2H]-

451.10104

202.4

[M]+

430.12582

202.8

[M]-

430.12692

202.8

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

Ononin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe