PubChemLite - 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=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)O)O

InChI

InChI=1S/C21H20O11/c22-6-11-14(26)16(28)18(30)21(31-11)13-10(25)5-9(24)12-15(27)17(29)19(32-20(12)13)7-1-3-8(23)4-2-7/h1-5,11,14,16,18,21-26,28-30H,6H2/t11-,14-,16+,18-,21+/m1/s1

InChIKey

IBDHZQYGNNIQTP-VSUBPPGOSA-N

Compound name

3,5,7-trihydroxy-2-(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]+	449.10784	203.2
[M+Na]+	471.08978	210.1
[M-H]-	447.09328	206.6
[M+NH4]+	466.13438	205.3
[M+K]+	487.06372	209.6
[M+H-H2O]+	431.09782	194.2
[M+HCOO]-	493.09876	209.1
[M+CH3COO]-	507.11441	223.9
[M+Na-2H]-	469.07523	201.5
[M]+	448.10001	203.9
[M]-	448.10111	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

203.2

[M+Na]+

471.08978

210.1

[M-H]-

447.09328

206.6

[M+NH4]+

466.13438

205.3

[M+K]+

487.06372

209.6

[M+H-H2O]+

431.09782

194.2

[M+HCOO]-

493.09876

209.1

[M+CH3COO]-

507.11441

223.9

[M+Na-2H]-

469.07523

201.5

[M]+

448.10001

203.9

[M]-

448.10111

203.9

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

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe