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]+ 342.10396 172.7
[M+Na]+ 364.08590 174.8
[M-H]- 340.08940 169.5
[M+NH4]+ 359.13050 182.3
[M+K]+ 380.05984 170.4
[M+H-H2O]+ 324.09394 166.5
[M+HCOO]- 386.09488 175.3
[M+CH3COO]- 400.11053 201.9
[M+Na-2H]- 362.07135 169.4
[M]+ 341.09613 173.2
[M]- 341.09723 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.