CID 46173871

P-hydroxybenzyldesulphoglucosinolate

Structural Information

Molecular Formula
C14H19NO7S
SMILES
C1=CC(=CC=C1C/C(=N/O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1
InChIKey
SOUNOQPUSGGIJJ-RFEZBLSLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxy-2-(4-hydroxyphenyl)ethanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

345.08823 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.09551 175.2
[M+Na]+ 368.07745 178.9
[M-H]- 344.08095 175.4
[M+NH4]+ 363.12205 183.8
[M+K]+ 384.05139 175.7
[M+H-H2O]+ 328.08549 168.4
[M+HCOO]- 390.08643 183.1
[M+CH3COO]- 404.10208 201.5
[M+Na-2H]- 366.06290 173.5
[M]+ 345.08768 173.7
[M]- 345.08878 173.7
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.