CID 656555

Gluconasturtiin

Structural Information

Molecular Formula
C15H21NO9S2
SMILES
C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
InChIKey
CKIJIGYDFNXSET-LFHLZQBKSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

47
References

284
Patents

423.06577 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.07305 189.2
[M+Na]+ 446.05499 193.7
[M+NH4]+ 441.09959 191.3
[M+K]+ 462.02893 190.3
[M-H]- 422.05849 188.1
[M+Na-2H]- 444.04044 188.6
[M]+ 423.06522 189.7
[M]- 423.06632 189.7
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

patents stripe