5-(methylsulfanyl)pentyl-desulfoglucosinolate (C13H25NO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3/b14-9+/t8-,10-,11+,12-,13+/m1/s1

InChIKey

HKIBRYCZLMJRFT-KHXSHCKASA-N

Compound name

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

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]+	356.119616	176.7
[M+Na]+	378.101558	178.3
[M-H]-	354.105064	173.3
[M+NH4]+	373.146163	185.7
[M+K]+	394.075498	173.7
[M+H-H2O]+	338.109600	170.3
[M+HCOO]-	400.110541	179.0
[M+CH3COO]-	414.126191	204.8
[M+Na-2H]-	376.087006	173.0
[M]+	355.11179142	177.5
[M]-	355.11288858	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.119616

176.7

[M+Na]+

378.101558

178.3

[M-H]-

354.105064

173.3

[M+NH4]+

373.146163

185.7

[M+K]+

394.075498

173.7

[M+H-H2O]+

338.109600

170.3

[M+HCOO]-

400.110541

179.0

[M+CH3COO]-

414.126191

204.8

[M+Na-2H]-

376.087006

173.0

[M]+

355.11179142

177.5

[M]-

355.11288858

177.5

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

5-(methylsulfanyl)pentyl-desulfoglucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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