PubChemLite - Glucodistylin (C21H22O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2

InChIKey

FVQOMEDMFUMIMO-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	467.11838	205.4
[M+Na]+	489.10032	214.3
[M+NH4]+	484.14492	206.6
[M+K]+	505.07426	214.7
[M-H]-	465.10382	207.6
[M+Na-2H]-	487.08577	202.7
[M]+	466.11055	206.6
[M]-	466.11165	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.11838

205.4

[M+Na]+

489.10032

214.3

[M+NH4]+

484.14492

206.6

[M+K]+

505.07426

214.7

[M-H]-

465.10382

207.6

[M+Na-2H]-

487.08577

202.7

[M]+

466.11055

206.6

[M]-

466.11165

206.6

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

Glucodistylin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe