PubChemLite - Ononin (C22H22O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](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/t17-,19-,20+,21-,22-/m1/s1

InChIKey

MGJLSBDCWOSMHL-MIUGBVLSSA-N

Compound name

3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-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	198.7
[M+Na]+	453.11559	205.4
[M-H]-	429.11909	206.1
[M+NH4]+	448.16019	203.8
[M+K]+	469.08953	204.9
[M+H-H2O]+	413.12363	188.9
[M+HCOO]-	475.12457	210.3
[M+CH3COO]-	489.14022	222.9
[M+Na-2H]-	451.10104	199.8
[M]+	430.12582	202.0
[M]-	430.12692	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13365

198.7

[M+Na]+

453.11559

205.4

[M-H]-

429.11909

206.1

[M+NH4]+

448.16019

203.8

[M+K]+

469.08953

204.9

[M+H-H2O]+

413.12363

188.9

[M+HCOO]-

475.12457

210.3

[M+CH3COO]-

489.14022

222.9

[M+Na-2H]-

451.10104

199.8

[M]+

430.12582

202.0

[M]-

430.12692

202.0

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