CID 169501803

Sulfamethoxazole-n1-glucuronide

Structural Information

Molecular Formula
C16H19N3O10S
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NOC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H19N3O10S/c1-7-6-10(18-28-7)19-30(25,26)9-4-2-8(3-5-9)17-29-16-13(22)11(20)12(21)14(27-16)15(23)24/h2-6,11-14,16-17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,16?/m0/s1
InChIKey
BLOHWZRAPIYFNR-AKFOCJAPSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

445.0791 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08638 193.6
[M+Na]+ 468.06832 197.2
[M-H]- 444.07182 198.6
[M+NH4]+ 463.11292 196.8
[M+K]+ 484.04226 197.3
[M+H-H2O]+ 428.07636 186.3
[M+HCOO]- 490.07730 202.8
[M+CH3COO]- 504.09295 224.5
[M+Na-2H]- 466.05377 195.2
[M]+ 445.07855 196.2
[M]- 445.07965 196.2
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.