CID 6537197

Glucotropaeolin

Structural Information

Molecular Formula
C14H19NO9S2
SMILES
C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1
InChIKey
QQGLQYQXUKHWPX-RFEZBLSLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

591
Patents

409.0501 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.05738 185.3
[M+Na]+ 432.03932 190.0
[M+NH4]+ 427.08392 187.6
[M+K]+ 448.01326 186.8
[M-H]- 408.04282 184.3
[M+Na-2H]- 430.02477 184.9
[M]+ 409.04955 185.9
[M]- 409.05065 185.9
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

patents stripe