CID 16122563

Prontoglucal

Structural Information

Molecular Formula
C12H18N2O7S
SMILES
C1=CC(=CC=C1N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)N
InChI
InChI=1S/C12H18N2O7S/c13-22(19,20)7-3-1-6(2-4-7)14-12-11(18)10(17)9(16)8(5-15)21-12/h1-4,8-12,14-18H,5H2,(H2,13,19,20)/t8-,9-,10+,11-,12-/m1/s1
InChIKey
RMCYKIOWPVOBJX-RMPHRYRLSA-N
Compound name
4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

468
Patents

334.08347 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09075 170.1
[M+Na]+ 357.07269 174.8
[M-H]- 333.07619 171.4
[M+NH4]+ 352.11729 179.1
[M+K]+ 373.04663 171.8
[M+H-H2O]+ 317.08073 163.3
[M+HCOO]- 379.08167 180.0
[M+CH3COO]- 393.09732 203.2
[M+Na-2H]- 355.05814 171.6
[M]+ 334.08292 167.4
[M]- 334.08402 167.4
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