CID 9600408

(1s,2s,3r,4s,5s)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl (1e)-2-phenyl-n-(sulfooxy)ethanimidothioate

Structural Information

Molecular Formula
C15H21NO8S2
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1S/C(=N\OS(=O)(=O)O)/CC2=CC=CC=C2)O)O)O)CO
InChI
InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
InChIKey
LZDZCEOFJWRJIA-GGASBGQWSA-N
Compound name
[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.07086 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.07814 184.8
[M+Na]+ 430.06008 186.7
[M-H]- 406.06358 183.9
[M+NH4]+ 425.10468 192.1
[M+K]+ 446.03402 181.7
[M+H-H2O]+ 390.06812 178.0
[M+HCOO]- 452.06906 188.1
[M+CH3COO]- 466.08471 210.6
[M+Na-2H]- 428.04553 184.5
[M]+ 407.07031 184.5
[M]- 407.07141 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.