8-c-glucosyl chrysin (C21H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

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

InChIKey

PFJBHVURUOQVHW-VPRICQMDSA-N

Compound name

5,7-dihydroxy-2-phenyl-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]+	417.117996	196.1
[M+Na]+	439.099938	203.2
[M-H]-	415.103444	201.5
[M+NH4]+	434.144543	200.7
[M+K]+	455.073878	201.7
[M+H-H2O]+	399.107980	187.2
[M+HCOO]-	461.108921	205.0
[M+CH3COO]-	475.124571	218.2
[M+Na-2H]-	437.085386	196.2
[M]+	416.11017142	196.3
[M]-	416.11126858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.117996

196.1

[M+Na]+

439.099938

203.2

[M-H]-

415.103444

201.5

[M+NH4]+

434.144543

200.7

[M+K]+

455.073878

201.7

[M+H-H2O]+

399.107980

187.2

[M+HCOO]-

461.108921

205.0

[M+CH3COO]-

475.124571

218.2

[M+Na-2H]-

437.085386

196.2

[M]+

416.11017142

196.3

[M]-

416.11126858

196.3

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

8-c-glucosyl chrysin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe