4-hydroxybutylglucosinolate (C11H21NO10S2)

Structural Information

Molecular Formula

SMILES

C(CCO)C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C11H21NO10S2/c13-4-2-1-3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(5-14)21-11/h6,8-11,13-17H,1-5H2,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+/m1/s1

InChIKey

QHIATSAYASRLEY-BZVDQRPCSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-hydroxy-N-sulfooxypentanimidothioate

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]+	392.067976	177.4
[M+Na]+	414.049918	178.3
[M-H]-	390.053424	172.5
[M+NH4]+	409.094523	183.3
[M+K]+	430.023858	175.4
[M+H-H2O]+	374.057960	171.1
[M+HCOO]-	436.058901	178.6
[M+CH3COO]-	450.074551	206.1
[M+Na-2H]-	412.035366	177.4
[M]+	391.06015142	179.4
[M]-	391.06124858	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.067976

177.4

[M+Na]+

414.049918

178.3

[M-H]-

390.053424

172.5

[M+NH4]+

409.094523

183.3

[M+K]+

430.023858

175.4

[M+H-H2O]+

374.057960

171.1

[M+HCOO]-

436.058901

178.6

[M+CH3COO]-

450.074551

206.1

[M+Na-2H]-

412.035366

177.4

[M]+

391.06015142

179.4

[M]-

391.06124858

179.4

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

4-hydroxybutylglucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe