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

2
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

literature stripe

Patent stripe

patents stripe