CID 14122903

Desulfoglucobrassicin

Structural Information

Molecular Formula
C16H20N2O6S
SMILES
C1=CC=C2C(=C1)C(=CN2)C/C(=N\O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12+/t11-,13-,14+,15-,16+/m1/s1
InChIKey
CWNIQCOMWQROPA-NMIPTCLMSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-2-(1H-indol-3-yl)ethanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.10422 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.11150 180.0
[M+Na]+ 391.09344 185.5
[M-H]- 367.09694 180.6
[M+NH4]+ 386.13804 189.6
[M+K]+ 407.06738 181.1
[M+H-H2O]+ 351.10148 174.1
[M+HCOO]- 413.10242 188.1
[M+CH3COO]- 427.11807 205.1
[M+Na-2H]- 389.07889 179.3
[M]+ 368.10367 179.8
[M]- 368.10477 179.8
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.