CID 123131530

1-hydroxyglucobrassicin

Structural Information

Molecular Formula
C16H20N2O10S2
SMILES
C1=CC=C2C(=C1)C(=CN2O)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H20N2O10S2/c19-7-11-13(20)14(21)15(22)16(27-11)29-12(17-28-30(24,25)26)5-8-6-18(23)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-23H,5,7H2,(H,24,25,26)/b17-12+/t11-,13-,14+,15-,16+/m1/s1
InChIKey
WKXRXDCADOCIEN-STPBKMPXSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-hydroxyindol-3-yl)-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

464.05594 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.06322 194.2
[M+Na]+ 487.04516 198.3
[M-H]- 463.04866 193.9
[M+NH4]+ 482.08976 199.3
[M+K]+ 503.01910 195.4
[M+H-H2O]+ 447.05320 189.2
[M+HCOO]- 509.05414 196.5
[M+CH3COO]- 523.06979 220.2
[M+Na-2H]- 485.03061 196.4
[M]+ 464.05539 198.9
[M]- 464.05649 198.9
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.