Metabolite Hydroxyhexamide

Name

Hydroxyhexamide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

F3F26TZ9HN

CAS number

Not Available

Weight

Average: 326.411
Monoisotopic: 326.130027892

Chemical Formula

C₁₅H₂₂N₂O₄S

InChI Key

VQDAEOYLIBGCHE-UHFFFAOYSA-N

InChI

InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19)

IUPAC Name

1-cyclohexyl-3-[4-(1-hydroxyethyl)benzenesulfonyl]urea

SMILES

CC(O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-5955000000-059bbbbcaa9617141c7b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fai-0963000000-ddccfb46df33fc198fd5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-ef27ccf9f6efa006af64
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0910000000-cd4cdddc99f581c2e28b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-2968000000-ebeb83153f1ad75ea0d6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1920000000-d9c388d480c26627f622
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9330000000-c964b2ad9002b56735fd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.8178237	predicted	DarkChem Lite v0.1.0
[M-H]-	171.09714	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.2233237	predicted	DarkChem Lite v0.1.0
[M+H]+	173.47511	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.7516237	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.70439	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties