CID 46173874

4-methylthiobutyl-desulfoglucosinolate

Structural Information

Molecular Formula
C12H23NO6S2
SMILES
CSCCCC/C(=N/O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKey
WILLOUKDISBKTQ-AHMUMSBHSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-5-methylsulfanylpentanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

341.09668 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.103956 172.7
[M+Na]+ 364.085898 174.8
[M-H]- 340.089404 169.5
[M+NH4]+ 359.130503 182.3
[M+K]+ 380.059838 170.4
[M+H-H2O]+ 324.093940 166.5
[M+HCOO]- 386.094881 175.3
[M+CH3COO]- 400.110531 201.9
[M+Na-2H]- 362.071346 169.4
[M]+ 341.09613142 173.2
[M]- 341.09722858 173.2
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.