CID 44237374

8-(methylthio)octyl-glucosinolate

Structural Information

Molecular Formula
C16H31NO9S3
SMILES
CSCCCCCCCC/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/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12+/t11-,13-,14+,15-,16+/m1/s1
InChIKey
CWOJBEDMJKZKAB-STPBKMPXSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-9-methylsulfanyl-N-sulfooxynonanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

477.1161 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.12338 202.4
[M+Na]+ 500.10532 202.8
[M+NH4]+ 495.14992 203.2
[M+K]+ 516.07926 198.1
[M-H]- 476.10882 198.4
[M+Na-2H]- 498.09077 197.1
[M]+ 477.11555 201.8
[M]- 477.11665 201.8
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.