CID 90659361

6-(methylthio)hexyl-desulfoglucosinolate

Structural Information

Molecular Formula
C14H27NO6S2
SMILES
CSCCCCCC/C(=N\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C14H27NO6S2/c1-22-7-5-3-2-4-6-10(15-20)23-14-13(19)12(18)11(17)9(8-16)21-14/h9,11-14,16-20H,2-8H2,1H3/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChIKey
RTWFLPZWHKDFBK-BXLHIMNRSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-7-methylsulfanylheptanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

369.128 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13528 180.6
[M+Na]+ 392.11722 181.8
[M-H]- 368.12072 177.0
[M+NH4]+ 387.16182 189.0
[M+K]+ 408.09116 177.0
[M+H-H2O]+ 352.12526 174.0
[M+HCOO]- 414.12620 182.6
[M+CH3COO]- 428.14185 207.7
[M+Na-2H]- 390.10267 176.5
[M]+ 369.12745 181.7
[M]- 369.12855 181.7
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.