PubChemLite - 4,2'-dihydroxychalcone 4-glucoside (C21H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=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

InChI

InChI=1S/C21H22O8/c22-11-17-18(25)19(26)20(27)21(29-17)28-13-8-5-12(6-9-13)7-10-16(24)14-3-1-2-4-15(14)23/h1-10,17-23,25-27H,11H2/b10-7+/t17-,18-,19+,20-,21-/m1/s1

InChIKey

HKSOEGFPZGFKTM-WXHGGZEVSA-N

Compound name

(E)-1-(2-hydroxyphenyl)-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]+	403.13875	192.5
[M+Na]+	425.12069	196.5
[M-H]-	401.12419	196.2
[M+NH4]+	420.16529	198.1
[M+K]+	441.09463	193.5
[M+H-H2O]+	385.12873	183.8
[M+HCOO]-	447.12967	203.6
[M+CH3COO]-	461.14532	213.4
[M+Na-2H]-	423.10614	190.2
[M]+	402.13092	190.6
[M]-	402.13202	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13875

192.5

[M+Na]+

425.12069

196.5

[M-H]-

401.12419

196.2

[M+NH4]+

420.16529

198.1

[M+K]+

441.09463

193.5

[M+H-H2O]+

385.12873

183.8

[M+HCOO]-

447.12967

203.6

[M+CH3COO]-

461.14532

213.4

[M+Na-2H]-

423.10614

190.2

[M]+

402.13092

190.6

[M]-

402.13202

190.6

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

4,2'-dihydroxychalcone 4-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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