CID 44237369

7-(methylthio)heptyl-glucosinolate

Structural Information

Molecular Formula
C15H29NO9S3
SMILES
CSCCCCCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
InChIKey
SJHVRBSHKTUXLG-MFIRQCQASA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-8-methylsulfanyl-N-sulfooxyoctanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

43
Patents

463.10043 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.10771 198.8
[M+Na]+ 486.08965 199.4
[M+NH4]+ 481.13425 199.8
[M+K]+ 502.06359 194.9
[M-H]- 462.09315 194.9
[M+Na-2H]- 484.07510 193.7
[M]+ 463.09988 198.3
[M]- 463.10098 198.3
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.