Metabolite Torasemide M4

Name

Torasemide M4

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 364.42
Monoisotopic: 364.120526314

Chemical Formula

C₁₆H₂₀N₄O₄S

InChI Key

IOVVTJIEVXIAPP-UHFFFAOYSA-N

InChI

InChI=1S/C16H20N4O4S/c1-11-4-3-5-13(8-11)19-14-6-7-17-9-15(14)25(23,24)20-16(22)18-12(2)10-21/h3-9,12,21H,10H2,1-2H3,(H,17,19)(H2,18,20,22)

IUPAC Name

3-(1-hydroxypropan-2-yl)-1-({4-[(3-methylphenyl)amino]pyridin-3-yl}sulfonyl)urea

SMILES

CC(CO)NC(=O)NS(=O)(=O)C1=C(NC2=CC=CC(C)=C2)C=CN=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-0e4ab232fbba26340598
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fr-6090000000-c1397a528133ce570b5e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0190000000-a48d781d5c58e7c8a6b2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2390000000-b784a5962fcd2d4e33c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3950000000-fdf4d9ee07e33ce56017
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3910000000-494863f5a731f9fefb32

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.50206	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.01906	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.42857	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties