PubChemLite - 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]+	419.13365	196.1
[M+Na]+	441.11559	207.3
[M+NH4]+	436.16019	200.2
[M+K]+	457.08953	204.5
[M-H]-	417.11909	201.1
[M+Na-2H]-	439.10104	197.1
[M]+	418.12582	198.8
[M]-	418.12692	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13365

196.1

[M+Na]+

441.11559

207.3

[M+NH4]+

436.16019

200.2

[M+K]+

457.08953

204.5

[M-H]-

417.11909

201.1

[M+Na-2H]-

439.10104

197.1

[M]+

418.12582

198.8

[M]-

418.12692

198.8

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