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]+ 369.111496 180.0
[M+Na]+ 391.093438 185.5
[M-H]- 367.096944 180.6
[M+NH4]+ 386.138043 189.6
[M+K]+ 407.067378 181.1
[M+H-H2O]+ 351.101480 174.1
[M+HCOO]- 413.102421 188.1
[M+CH3COO]- 427.118071 205.1
[M+Na-2H]- 389.078886 179.3
[M]+ 368.10367142 179.8
[M]- 368.10476858 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.