PubChemLite - Ns00117561 (C23H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C23H22O11/c1-30-11-8-12(31-2)14-13(9-11)32-19(10-6-4-3-5-7-10)20(15(14)24)33-23-18(27)16(25)17(26)21(34-23)22(28)29/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29)/t16-,17-,18+,21-,23?/m0/s1

InChIKey

NYIQKNFWTDFRBQ-GWQNJANKSA-N

Compound name

(2S,3S,4S,5R)-6-(5,7-dimethoxy-4-oxo-2-phenylchromen-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	475.12348	206.1
[M+Na]+	497.10542	212.2
[M-H]-	473.10892	213.6
[M+NH4]+	492.15002	209.1
[M+K]+	513.07936	213.8
[M+H-H2O]+	457.11346	195.9
[M+HCOO]-	519.11440	216.7
[M+CH3COO]-	533.13005	233.1
[M+Na-2H]-	495.09087	205.6
[M]+	474.11565	211.7
[M]-	474.11675	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

206.1

[M+Na]+

497.10542

212.2

[M-H]-

473.10892

213.6

[M+NH4]+

492.15002

209.1

[M+K]+

513.07936

213.8

[M+H-H2O]+

457.11346

195.9

[M+HCOO]-

519.11440

216.7

[M+CH3COO]-

533.13005

233.1

[M+Na-2H]-

495.09087

205.6

[M]+

474.11565

211.7

[M]-

474.11675

211.7

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

Ns00117561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe