PubChemLite - (2r)-2-hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate (C15H21NO11S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O)O)O

InChI

InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+

InChIKey

KSAPVDOWZWODPA-LFIBNONCSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-(4-hydroxyphenyl)-N-sulfooxypropanimidothioate

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]+	456.06288	190.4
[M+Na]+	478.04482	190.3
[M-H]-	454.04832	187.4
[M+NH4]+	473.08942	192.6
[M+K]+	494.01876	187.9
[M+H-H2O]+	438.05286	183.4
[M+HCOO]-	500.05380	189.6
[M+CH3COO]-	514.06945	217.6
[M+Na-2H]-	476.03027	190.5
[M]+	455.05505	191.1
[M]-	455.05615	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.06288

190.4

[M+Na]+

478.04482

190.3

[M-H]-

454.04832

187.4

[M+NH4]+

473.08942

192.6

[M+K]+

494.01876

187.9

[M+H-H2O]+

438.05286

183.4

[M+HCOO]-

500.05380

189.6

[M+CH3COO]-

514.06945

217.6

[M+Na-2H]-

476.03027

190.5

[M]+

455.05505

191.1

[M]-

455.05615

191.1

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

(2r)-2-hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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