PubChemLite - 3-methylthiopropyl glucosinolate (C11H21NO9S3)

Structural Information

Molecular Formula

SMILES

CSCCC/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/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1

InChIKey

ZCZCVJVUJGULMO-BZVDQRPCSA-N

Compound name

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

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]+	408.04512	184.6
[M+Na]+	430.02706	186.0
[M+NH4]+	425.07166	186.2
[M+K]+	446.00100	182.2
[M-H]-	406.03056	180.8
[M+Na-2H]-	428.01251	180.1
[M]+	407.03729	184.2
[M]-	407.03839	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.04512

184.6

[M+Na]+

430.02706

186.0

[M+NH4]+

425.07166

186.2

[M+K]+

446.00100

182.2

[M-H]-

406.03056

180.8

[M+Na-2H]-

428.01251

180.1

[M]+

407.03729

184.2

[M]-

407.03839

184.2

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

3-methylthiopropyl glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe