PubChemLite - 5-methylthiopentyl glucosinolate (C13H25NO9S3)

Structural Information

Molecular Formula

SMILES

CSCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1

InChIKey

MEFPHTVXBPLRLX-ZMHPAJMFSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 6-methylsulfanyl-N-sulfooxyhexanimidothioate

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]+	436.07643	188.4
[M+Na]+	458.05837	188.0
[M-H]-	434.06187	183.1
[M+NH4]+	453.10297	192.9
[M+K]+	474.03231	182.3
[M+H-H2O]+	418.06641	181.6
[M+HCOO]-	480.06735	184.6
[M+CH3COO]-	494.08300	215.8
[M+Na-2H]-	456.04382	188.1
[M]+	435.06860	190.2
[M]-	435.06970	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.07643

188.4

[M+Na]+

458.05837

188.0

[M-H]-

434.06187

183.1

[M+NH4]+

453.10297

192.9

[M+K]+

474.03231

182.3

[M+H-H2O]+

418.06641

181.6

[M+HCOO]-

480.06735

184.6

[M+CH3COO]-

494.08300

215.8

[M+Na-2H]-

456.04382

188.1

[M]+

435.06860

190.2

[M]-

435.06970

190.2

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

5-methylthiopentyl glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe