CID 131752159

(2r)-2-hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate

Structural Information

Molecular Formula
C15H21NO11S2
SMILES
C1=CC(=CC=C1C(C/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+
InChIKey
KSAPVDOWZWODPA-LFIBNONCSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-3-(4-hydroxyphenyl)-N-sulfooxypropanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

455.0556 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.06288 193.0
[M+Na]+ 478.04482 195.3
[M+NH4]+ 473.08942 193.1
[M+K]+ 494.01876 194.8
[M-H]- 454.04832 189.8
[M+Na-2H]- 476.03027 190.4
[M]+ 455.05505 192.4
[M]- 455.05615 192.4
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.