CID 14206050

6-(methylthio)hexyl glucosinolate

Structural Information

Molecular Formula
C14H27NO9S3
SMILES
CSCCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+
InChIKey
ZAKICGFSIJSCSF-XNTDXEJSSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-methylsulfanyl-N-sulfooxyheptanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

449.0848 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.09208 192.0
[M+Na]+ 472.07402 191.2
[M-H]- 448.07752 186.5
[M+NH4]+ 467.11862 196.0
[M+K]+ 488.04796 185.3
[M+H-H2O]+ 432.08206 185.1
[M+HCOO]- 494.08300 187.9
[M+CH3COO]- 508.09865 218.6
[M+Na-2H]- 470.05947 191.4
[M]+ 449.08425 194.1
[M]- 449.08535 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.