PubChemLite - 3'-hydroxypuerarin (C21H20O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1

InChIKey

GARZMRVWLORUSR-VPRICQMDSA-N

Compound name

3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-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]+	433.11293	199.6
[M+Na]+	455.09487	206.7
[M-H]-	431.09837	204.0
[M+NH4]+	450.13947	203.0
[M+K]+	471.06881	205.6
[M+H-H2O]+	415.10291	190.7
[M+HCOO]-	477.10385	207.0
[M+CH3COO]-	491.11950	220.9
[M+Na-2H]-	453.08032	198.8
[M]+	432.10510	200.1
[M]-	432.10620	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

199.6

[M+Na]+

455.09487

206.7

[M-H]-

431.09837

204.0

[M+NH4]+

450.13947

203.0

[M+K]+

471.06881

205.6

[M+H-H2O]+

415.10291

190.7

[M+HCOO]-

477.10385

207.0

[M+CH3COO]-

491.11950

220.9

[M+Na-2H]-

453.08032

198.8

[M]+

432.10510

200.1

[M]-

432.10620

200.1

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

3'-hydroxypuerarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe