CID 157009782

2-hydroxyethyl glucosinolate

Structural Information

Molecular Formula
C9H17NO10S2
SMILES
C(CO)/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/C9H17NO10S2/c11-2-1-5(10-20-22(16,17)18)21-9-8(15)7(14)6(13)4(3-12)19-9/h4,6-9,11-15H,1-3H2,(H,16,17,18)/b10-5-/t4-,6-,7+,8-,9+/m1/s1
InChIKey
RFCSADBEYPEEKD-XLKLPJSCSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-hydroxy-N-sulfooxypropanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0294 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.03668 174.4
[M+Na]+ 386.01862 176.0
[M+NH4]+ 381.06322 175.3
[M+K]+ 401.99256 175.2
[M-H]- 362.02212 169.5
[M+Na-2H]- 384.00407 169.8
[M]+ 363.02885 173.2
[M]- 363.02995 173.2
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.