PubChemLite - Nitrofurantoin glucuoronide (C14H16N4O9)

Structural Information

Molecular Formula

SMILES

C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)NC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C14H16N4O9/c19-6-4-18(14(25)16-6)15-3-5-1-2-7(26-5)17-12-10(22)8(20)9(21)11(27-12)13(23)24/h1-3,8-12,17,20-22H,4H2,(H,23,24)(H,16,19,25)/b15-3+

InChIKey

KNYFUSHVMUWLKQ-CRKCGEKBSA-N

Compound name

6-[[5-[(E)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]furan-2-yl]amino]-3,4,5-trihydroxyoxane-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]+	385.09902	182.0
[M+Na]+	407.08096	186.1
[M-H]-	383.08446	186.3
[M+NH4]+	402.12556	187.9
[M+K]+	423.05490	185.5
[M+H-H2O]+	367.08900	175.0
[M+HCOO]-	429.08994	194.6
[M+CH3COO]-	443.10559	215.7
[M+Na-2H]-	405.06641	179.0
[M]+	384.09119	179.1
[M]-	384.09229	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.09902

182.0

[M+Na]+

407.08096

186.1

[M-H]-

383.08446

186.3

[M+NH4]+

402.12556

187.9

[M+K]+

423.05490

185.5

[M+H-H2O]+

367.08900

175.0

[M+HCOO]-

429.08994

194.6

[M+CH3COO]-

443.10559

215.7

[M+Na-2H]-

405.06641

179.0

[M]+

384.09119

179.1

[M]-

384.09229

179.1

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

Nitrofurantoin glucuoronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe