CID 44237204

7-(methylsulfinyl)heptyl-glucosinolate

Structural Information

Molecular Formula
C15H29NO10S3
SMILES
CS(=O)CCCCCCC/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/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/b16-11+/t10-,12-,13+,14-,15+,28?/m1/s1
InChIKey
LQZALQLZOQQFGM-CMMZSJJMSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-8-methylsulfinyl-N-sulfooxyoctanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

479.09537 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.10265 200.9
[M+Na]+ 502.08459 200.6
[M+NH4]+ 497.12919 200.9
[M+K]+ 518.05853 197.4
[M-H]- 478.08809 195.9
[M+Na-2H]- 500.07004 195.2
[M]+ 479.09482 199.8
[M]- 479.09592 199.8
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.