PubChemLite - Luteolin 5-glucoside (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16?,18-,19+,20?,21-/m1/s1

InChIKey

KBGKQZVCLWKUDQ-NFRVFMFJSA-N

Compound name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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	202.2
[M+Na]+	471.08978	213.8
[M+NH4]+	466.13438	204.5
[M+K]+	487.06372	212.5
[M-H]-	447.09328	205.8
[M+Na-2H]-	469.07523	202.3
[M]+	448.10001	204.5
[M]-	448.10111	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

202.2

[M+Na]+

471.08978

213.8

[M+NH4]+

466.13438

204.5

[M+K]+

487.06372

212.5

[M-H]-

447.09328

205.8

[M+Na-2H]-

469.07523

202.3

[M]+

448.10001

204.5

[M]-

448.10111

204.5

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

Luteolin 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe