CID 44237392

5-(methylsulfanyl)pentyl-desulfoglucosinolate

Structural Information

Molecular Formula
C13H25NO6S2
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

compound 2d structure
3
Annotation Hits

0
References

0
Patents

355.11234 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11962 176.7
[M+Na]+ 378.10156 178.3
[M-H]- 354.10506 173.3
[M+NH4]+ 373.14616 185.7
[M+K]+ 394.07550 173.7
[M+H-H2O]+ 338.10960 170.3
[M+HCOO]- 400.11054 179.0
[M+CH3COO]- 414.12619 204.8
[M+Na-2H]- 376.08701 173.0
[M]+ 355.11179 177.5
[M]- 355.11289 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.