CID 157049262

A (z)-glucosinolate

Structural Information

Molecular Formula
C7H13NO9S2
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S/C=N\OS(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C7H13NO9S2/c9-1-3-4(10)5(11)6(12)7(16-3)18-2-8-17-19(13,14)15/h2-7,9-12H,1H2,(H,13,14,15)/b8-2-/t3-,4-,5+,6-,7+/m1/s1
InChIKey
UOMLGUFXICFINQ-WTBVGHMBSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxymethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.00317 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01045 159.9
[M+Na]+ 341.99239 163.8
[M-H]- 317.99589 157.2
[M+NH4]+ 337.03699 169.6
[M+K]+ 357.96633 160.9
[M+H-H2O]+ 302.00043 154.1
[M+HCOO]- 364.00137 164.5
[M+CH3COO]- 378.01702 193.5
[M+Na-2H]- 339.97784 161.9
[M]+ 319.00262 161.5
[M]- 319.00372 161.5
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.