PubChemLite - Liquiritin (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1

InChIKey

DEMKZLAVQYISIA-ZRWXNEIDSA-N

Compound name

(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-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]+	419.13365	195.5
[M+Na]+	441.11559	200.4
[M-H]-	417.11909	201.0
[M+NH4]+	436.16019	200.3
[M+K]+	457.08953	199.5
[M+H-H2O]+	401.12363	186.5
[M+HCOO]-	463.12457	203.2
[M+CH3COO]-	477.14022	219.0
[M+Na-2H]-	439.10104	195.2
[M]+	418.12582	194.2
[M]-	418.12692	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13365

195.5

[M+Na]+

441.11559

200.4

[M-H]-

417.11909

201.0

[M+NH4]+

436.16019

200.3

[M+K]+

457.08953

199.5

[M+H-H2O]+

401.12363

186.5

[M+HCOO]-

463.12457

203.2

[M+CH3COO]-

477.14022

219.0

[M+Na-2H]-

439.10104

195.2

[M]+

418.12582

194.2

[M]-

418.12692

194.2

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

Liquiritin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe