PubChemLite - Schembl29456135 (C22H24O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C22H24O11/c1-31-21-15(32-22-20(30)19(29)18(28)16(9-23)33-22)7-4-11(17(21)27)12(24)5-2-10-3-6-13(25)14(26)8-10/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22-/m1/s1

InChIKey

NKUZBSSFPNODMD-DNNVGZTLSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3-methoxy-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]+	465.13915	204.5
[M+Na]+	487.12109	208.5
[M-H]-	463.12459	206.3
[M+NH4]+	482.16569	206.5
[M+K]+	503.09503	207.4
[M+H-H2O]+	447.12913	195.6
[M+HCOO]-	509.13007	212.4
[M+CH3COO]-	523.14572	225.4
[M+Na-2H]-	485.10654	199.7
[M]+	464.13132	205.2
[M]-	464.13242	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13915

204.5

[M+Na]+

487.12109

208.5

[M-H]-

463.12459

206.3

[M+NH4]+

482.16569

206.5

[M+K]+

503.09503

207.4

[M+H-H2O]+

447.12913

195.6

[M+HCOO]-

509.13007

212.4

[M+CH3COO]-

523.14572

225.4

[M+Na-2H]-

485.10654

199.7

[M]+

464.13132

205.2

[M]-

464.13242

205.2

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

Schembl29456135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe