CID 75213081

Sulfamethoxazole n1-glucuronide

Structural Information

Molecular Formula
C16H19N3O9S
SMILES
CC1=CC(=NO1)N(C2C(C(C(C(O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19(29(25,26)9-4-2-8(17)3-5-9)15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,20-22H,17H2,1H3,(H,23,24)
InChIKey
BLFOMTRQSZIMKK-UHFFFAOYSA-N
Compound name
6-[(4-aminophenyl)sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

429.0842 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.09148 192.8
[M+Na]+ 452.07342 197.0
[M-H]- 428.07692 198.8
[M+NH4]+ 447.11802 197.2
[M+K]+ 468.04736 197.4
[M+H-H2O]+ 412.08146 185.7
[M+HCOO]- 474.08240 201.7
[M+CH3COO]- 488.09805 224.4
[M+Na-2H]- 450.05887 192.2
[M]+ 429.08365 194.3
[M]- 429.08475 194.3
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.