PubChemLite - Ns00117832 (C23H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1OC)C2=C(C(=O)C3=CC=CC=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O

InChI

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

InChIKey

YWIFYTGFZNWLSF-UHFFFAOYSA-N

Compound name

6-[2-(2,3-dimethoxyphenyl)-4-oxochromen-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.

Ns00117832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe