PubChemLite - 4,2',4'-trihydroxy-6'-methoxychalcone 4-glucoside (C22H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C22H24O10/c1-30-16-9-12(24)8-15(26)18(16)14(25)7-4-11-2-5-13(6-3-11)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+/t17-,19-,20+,21-,22-/m1/s1

InChIKey

XFTTZTFVVSTHCE-YKCILCNNSA-N

Compound name

(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-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]+	449.14421	201.8
[M+Na]+	471.12615	205.9
[M-H]-	447.12965	204.6
[M+NH4]+	466.17075	205.1
[M+K]+	487.10009	204.3
[M+H-H2O]+	431.13419	192.8
[M+HCOO]-	493.13513	211.2
[M+CH3COO]-	507.15078	222.7
[M+Na-2H]-	469.11160	197.8
[M]+	448.13638	202.3
[M]-	448.13748	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14421

201.8

[M+Na]+

471.12615

205.9

[M-H]-

447.12965

204.6

[M+NH4]+

466.17075

205.1

[M+K]+

487.10009

204.3

[M+H-H2O]+

431.13419

192.8

[M+HCOO]-

493.13513

211.2

[M+CH3COO]-

507.15078

222.7

[M+Na-2H]-

469.11160

197.8

[M]+

448.13638

202.3

[M]-

448.13748

202.3

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

4,2',4'-trihydroxy-6'-methoxychalcone 4-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe