PubChemLite - 7-(methylsulfinyl)heptyl-glucosinolate (C15H29NO10S3)

Structural Information

Molecular Formula

SMILES

CS(=O)CCCCCCC/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/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1

InChIKey

LQZALQLZOQQFGM-CMMZSJJMSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-8-methylsulfinyl-N-sulfooxyoctanimidothioate

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]+	480.10265	197.7
[M+Na]+	502.08459	195.7
[M-H]-	478.08809	191.8
[M+NH4]+	497.12919	200.1
[M+K]+	518.05853	190.5
[M+H-H2O]+	462.09263	190.6
[M+HCOO]-	524.09357	192.6
[M+CH3COO]-	538.10922	224.0
[M+Na-2H]-	500.07004	196.7
[M]+	479.09482	200.3
[M]-	479.09592	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.10265

197.7

[M+Na]+

502.08459

195.7

[M-H]-

478.08809

191.8

[M+NH4]+

497.12919

200.1

[M+K]+

518.05853

190.5

[M+H-H2O]+

462.09263

190.6

[M+HCOO]-

524.09357

192.6

[M+CH3COO]-

538.10922

224.0

[M+Na-2H]-

500.07004

196.7

[M]+

479.09482

200.3

[M]-

479.09592

200.3

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

7-(methylsulfinyl)heptyl-glucosinolate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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