CID 462435

5-hydroxysulfadiazine-glucuronide

Structural Information

Molecular Formula
C16H18N4O9S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=C(C=N2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H18N4O9S/c17-7-1-3-9(4-2-7)30(26,27)20-16-18-5-8(6-19-16)28-15-12(23)10(21)11(22)13(29-15)14(24)25/h1-6,10-13,15,21-23H,17H2,(H,24,25)(H,18,19,20)
InChIKey
BSNVDVPRSHACME-UHFFFAOYSA-N
Compound name
6-[2-[(4-aminophenyl)sulfonylamino]pyrimidin-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.07944 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.08672 194.0
[M+Na]+ 465.06866 197.9
[M-H]- 441.07216 196.2
[M+NH4]+ 460.11326 195.1
[M+K]+ 481.04260 195.7
[M+H-H2O]+ 425.07670 184.7
[M+HCOO]- 487.07764 201.0
[M+CH3COO]- 501.09329 224.6
[M+Na-2H]- 463.05411 195.8
[M]+ 442.07889 193.1
[M]- 442.07999 193.1
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.