PubChemLite - (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]+	440.06798	188.9
[M+Na]+	462.04992	189.2
[M-H]-	438.05342	187.2
[M+NH4]+	457.09452	192.5
[M+K]+	478.02386	186.6
[M+H-H2O]+	422.05796	181.9
[M+HCOO]-	484.05890	189.6
[M+CH3COO]-	498.07455	215.2
[M+Na-2H]-	460.03537	189.3
[M]+	439.06015	189.6
[M]-	439.06125	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.06798

188.9

[M+Na]+

462.04992

189.2

[M-H]-

438.05342

187.2

[M+NH4]+

457.09452

192.5

[M+K]+

478.02386

186.6

[M+H-H2O]+

422.05796

181.9

[M+HCOO]-

484.05890

189.6

[M+CH3COO]-

498.07455

215.2

[M+Na-2H]-

460.03537

189.3

[M]+

439.06015

189.6

[M]-

439.06125

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

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