PubChemLite - Puerarin (C21H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=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

InChI

InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

InChIKey

HKEAFJYKMMKDOR-VPRICQMDSA-N

Compound name

7-hydroxy-3-(4-hydroxyphenyl)-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]+	417.11800	196.1
[M+Na]+	439.09994	203.2
[M-H]-	415.10344	201.5
[M+NH4]+	434.14454	200.7
[M+K]+	455.07388	201.7
[M+H-H2O]+	399.10798	187.2
[M+HCOO]-	461.10892	205.0
[M+CH3COO]-	475.12457	218.2
[M+Na-2H]-	437.08539	196.2
[M]+	416.11017	196.3
[M]-	416.11127	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

196.1

[M+Na]+

439.09994

203.2

[M-H]-

415.10344

201.5

[M+NH4]+

434.14454

200.7

[M+K]+

455.07388

201.7

[M+H-H2O]+

399.10798

187.2

[M+HCOO]-

461.10892

205.0

[M+CH3COO]-

475.12457

218.2

[M+Na-2H]-

437.08539

196.2

[M]+

416.11017

196.3

[M]-

416.11127

196.3

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

Puerarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe