PubChemLite - Chembl456082 (C25H28O14)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC

InChI

InChI=1S/C25H28O14/c1-33-11-5-9(6-12(34-2)16(11)27)22-24(36-4)19(30)15-10(37-22)7-13(23(35-3)18(15)29)38-25-21(32)20(31)17(28)14(8-26)39-25/h5-7,14,17,20-21,25-29,31-32H,8H2,1-4H3/t14-,17-,20+,21-,25-/m1/s1

InChIKey

WKSRJSLONFSQMS-ZUOSLIMISA-N

Compound name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-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]+	553.15518	225.3
[M+Na]+	575.13712	231.1
[M-H]-	551.14062	230.9
[M+NH4]+	570.18172	224.3
[M+K]+	591.11106	235.1
[M+H-H2O]+	535.14516	214.4
[M+HCOO]-	597.14610	232.7
[M+CH3COO]-	611.16175	249.2
[M+Na-2H]-	573.12257	250.3
[M]+	552.14735	235.4
[M]-	552.14845	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.15518

225.3

[M+Na]+

575.13712

231.1

[M-H]-

551.14062

230.9

[M+NH4]+

570.18172

224.3

[M+K]+

591.11106

235.1

[M+H-H2O]+

535.14516

214.4

[M+HCOO]-

597.14610

232.7

[M+CH3COO]-

611.16175

249.2

[M+Na-2H]-

573.12257

250.3

[M]+

552.14735

235.4

[M]-

552.14845

235.4

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

Chembl456082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe