Metabolite N-desethyldorzolamide

Name

N-desethyldorzolamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F1043V1890

CAS number

Not Available

Weight

Average: 296.387
Monoisotopic: 295.995918952

Chemical Formula

C₈H₁₂N₂O₄S₃

InChI Key

HVURBRAECUMAHY-NJGYIYPDSA-N

InChI

InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1

IUPAC Name

(2S,4S)-4-amino-2-methyl-1,1-dioxo-2H,3H,4H-1lambda6-thieno[2,3-b]thiopyran-6-sulfonamide

SMILES

C[C@H]1C[C@H](N)C2=C(SC(=C2)S(N)(=O)=O)S1(=O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-2dd40e72f530068e79f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2090000000-7746481f4aa62dedbf0c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1090000000-c3a43b73cff51a1a1444
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0090000000-e2b3e26dbebaacde3908
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05i0-4900000000-f82daa23d62522547e47
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-1940000000-44533ef2bebb1a556869

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	166.4431303	predicted	DarkChem Lite v0.1.0
[M-H]-	162.54298	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.0466303	predicted	DarkChem Lite v0.1.0
[M+H]+	164.90097	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.4930303	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.10619	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties