(2r)-2-hydroxy-2-phenylethyl glucosinolate (C15H21NO10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+

InChIKey

GAPDDBFHNYHZIS-LFIBNONCSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-phenyl-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]+	440.067976	188.9
[M+Na]+	462.049918	189.2
[M-H]-	438.053424	187.2
[M+NH4]+	457.094523	192.5
[M+K]+	478.023858	186.6
[M+H-H2O]+	422.057960	181.9
[M+HCOO]-	484.058901	189.6
[M+CH3COO]-	498.074551	215.2
[M+Na-2H]-	460.035366	189.3
[M]+	439.06015142	189.6
[M]-	439.06124858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.067976

188.9

[M+Na]+

462.049918

189.2

[M-H]-

438.053424

187.2

[M+NH4]+

457.094523

192.5

[M+K]+

478.023858

186.6

[M+H-H2O]+

422.057960

181.9

[M+HCOO]-

484.058901

189.6

[M+CH3COO]-

498.074551

215.2

[M+Na-2H]-

460.035366

189.3

[M]+

439.06015142

189.6

[M]-

439.06124858

189.6

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-phenylethyl glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe