Metabolite Northiaden S-oxide

Name

Northiaden S-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 297.42
Monoisotopic: 297.11873541

Chemical Formula

C₁₈H₁₉NOS

InChI Key

XBXURVRTJAZSCN-MHWRWJLKSA-N

InChI

InChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+

IUPAC Name

(2E)-2-[3-(methylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

SMILES

CNCC\C=C1/C2=CC=CC=C2CS(=O)C2=CC=CC=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0090000000-d8bbbecf47022e840536
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-3c060aed2501c345e5a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-51fafe7e7c60f4e1e510
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1090000000-016f2aa7699e46862b30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-1290000000-0af3028160ed2a72ae50
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-4839c191bba91a24b512

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.61794	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.97594	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.06908	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties