PubChemLite - Thalassiolin a (C21H20O14S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OS(=O)(=O)O)O)O)O

InChI

InChI=1S/C21H20O14S/c22-7-16-18(27)19(28)20(35-36(29,30)31)21(34-16)32-9-4-12(25)17-13(26)6-14(33-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-28H,7H2,(H,29,30,31)/t16-,18-,19+,20-,21-/m1/s1

InChIKey

RADMEXUHLCJBEW-QNDFHXLGSA-N

Compound name

[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

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]+	529.06468	209.0
[M+Na]+	551.04662	213.3
[M-H]-	527.05012	212.3
[M+NH4]+	546.09122	207.8
[M+K]+	567.02056	215.2
[M+H-H2O]+	511.05466	200.3
[M+HCOO]-	573.05560	211.3
[M+CH3COO]-	587.07125	235.2
[M+Na-2H]-	549.03207	238.7
[M]+	528.05685	215.3
[M]-	528.05795	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.06468

209.0

[M+Na]+

551.04662

213.3

[M-H]-

527.05012

212.3

[M+NH4]+

546.09122

207.8

[M+K]+

567.02056

215.2

[M+H-H2O]+

511.05466

200.3

[M+HCOO]-

573.05560

211.3

[M+CH3COO]-

587.07125

235.2

[M+Na-2H]-

549.03207

238.7

[M]+

528.05685

215.3

[M]-

528.05795

215.3

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

Thalassiolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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