PubChemLite - Daidzin (C21H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

InChIKey

KYQZWONCHDNPDP-QNDFHXLGSA-N

Compound name

3-(4-hydroxyphenyl)-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]+	417.11800	194.5
[M+Na]+	439.09994	201.3
[M-H]-	415.10344	200.9
[M+NH4]+	434.14454	199.6
[M+K]+	455.07388	200.3
[M+H-H2O]+	399.10798	185.2
[M+HCOO]-	461.10892	205.0
[M+CH3COO]-	475.12457	218.3
[M+Na-2H]-	437.08539	195.8
[M]+	416.11017	195.9
[M]-	416.11127	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

194.5

[M+Na]+

439.09994

201.3

[M-H]-

415.10344

200.9

[M+NH4]+

434.14454

199.6

[M+K]+

455.07388

200.3

[M+H-H2O]+

399.10798

185.2

[M+HCOO]-

461.10892

205.0

[M+CH3COO]-

475.12457

218.3

[M+Na-2H]-

437.08539

195.8

[M]+

416.11017

195.9

[M]-

416.11127

195.9

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

Daidzin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe