CID 16683100

Stibamine glucoside

Structural Information

Molecular Formula
C36H50N3O22Sb3
SMILES
C1=CC(=CC=C1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[Sb](=O)(O)O[Sb](=O)(C3=CC=C(C=C3)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[Sb](=O)(C5=CC=C(C=C5)N[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/3C12H16NO5.2H2O.5O.3Sb/c3*14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7;;;;;;;;;;/h3*2-5,8-17H,6H2;2*1H2;;;;;;;;/q;;;;;;;;;;;2*+1/p-2/t3*8-,9-,10+,11-,12-;;;;;;;;;;/m111........../s1
InChIKey
COYXHTQLYJNUGB-VZUYEAPTSA-L
Compound name
[[hydroxy-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]stiboryl]oxy-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]stiboryl]oxy-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]stibinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

1239.0 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1240.0073 296.9
[M+Na]+ 1261.9892 299.1
[M-H]- 1237.9927 295.4
[M+NH4]+ 1257.0338 297.6
[M+K]+ 1277.9632 296.7
[M+H-H2O]+ 1221.9973 285.5
[M+HCOO]- 1283.9982 298.1
[M+CH3COO]- 1298.0139 300.5
[M+Na-2H]- 1259.9747 325.8
[M]+ 1238.9995 299.3
[M]- 1239.0005 299.3
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.