Dihydrodaidzin (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1C(C(=O)C2=C(O1)C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O9/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/h1-7,14,16,18-23,25-27H,8-9H2/t14?,16-,18-,19+,20-,21-/m1/s1

InChIKey

KKJXSJGKUZBVIH-RGHIGTIISA-N

Compound name

3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	419.133646	195.5
[M+Na]+	441.115588	200.4
[M-H]-	417.119094	201.0
[M+NH4]+	436.160193	200.3
[M+K]+	457.089528	199.5
[M+H-H2O]+	401.123630	186.5
[M+HCOO]-	463.124571	203.2
[M+CH3COO]-	477.140221	219.0
[M+Na-2H]-	439.101036	195.2
[M]+	418.12582142	194.2
[M]-	418.12691858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.133646

195.5

[M+Na]+

441.115588

200.4

[M-H]-

417.119094

201.0

[M+NH4]+

436.160193

200.3

[M+K]+

457.089528

199.5

[M+H-H2O]+

401.123630

186.5

[M+HCOO]-

463.124571

203.2

[M+CH3COO]-

477.140221

219.0

[M+Na-2H]-

439.101036

195.2

[M]+

418.12582142

194.2

[M]-

418.12691858

194.2

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

Dihydrodaidzin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe