PubChemLite - Chembl470049 (C23H22O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC(=O)C

InChI

InChI=1S/C23H22O11/c1-9-20(32-10(2)24)18(29)19(30)23(31-9)34-22-17(28)16-14(27)7-13(26)8-15(16)33-21(22)11-3-5-12(25)6-4-11/h3-9,18-20,23,25-27,29-30H,1-2H3/t9-,18-,19+,20-,23-/m0/s1

InChIKey

AGQLGMXLTFMOAP-OEHKQELHSA-N

Compound name

[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

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	207.8
[M+Na]+	497.10542	214.3
[M-H]-	473.10892	214.4
[M+NH4]+	492.15002	210.5
[M+K]+	513.07936	215.5
[M+H-H2O]+	457.11346	198.1
[M+HCOO]-	519.11440	216.8
[M+CH3COO]-	533.13005	232.5
[M+Na-2H]-	495.09087	206.2
[M]+	474.11565	212.2
[M]-	474.11675	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.12348

207.8

[M+Na]+

497.10542

214.3

[M-H]-

473.10892

214.4

[M+NH4]+

492.15002

210.5

[M+K]+

513.07936

215.5

[M+H-H2O]+

457.11346

198.1

[M+HCOO]-

519.11440

216.8

[M+CH3COO]-

533.13005

232.5

[M+Na-2H]-

495.09087

206.2

[M]+

474.11565

212.2

[M]-

474.11675

212.2

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

Chembl470049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe