Sulfamethoxazole-n1-glucuronide (C16H19N3O10S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.086376	193.6
[M+Na]+	468.068318	197.2
[M-H]-	444.071824	198.6
[M+NH4]+	463.112923	196.8
[M+K]+	484.042258	197.3
[M+H-H2O]+	428.076360	186.3
[M+HCOO]-	490.077301	202.8
[M+CH3COO]-	504.092951	224.5
[M+Na-2H]-	466.053766	195.2
[M]+	445.07855142	196.2
[M]-	445.07964858	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.086376

193.6

[M+Na]+

468.068318

197.2

[M-H]-

444.071824

198.6

[M+NH4]+

463.112923

196.8

[M+K]+

484.042258

197.3

[M+H-H2O]+

428.076360

186.3

[M+HCOO]-

490.077301

202.8

[M+CH3COO]-

504.092951

224.5

[M+Na-2H]-

466.053766

195.2

[M]+

445.07855142

196.2

[M]-

445.07964858

196.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sulfamethoxazole-n1-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe