Metabolite 5-hydroxyemedastine

Name

5-hydroxyemedastine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 318.4139
Monoisotopic: 318.205576096

Chemical Formula

C₁₇H₂₆N₄O₂

InChI Key

JNLXTCQXMDMAOC-UHFFFAOYSA-N

InChI

InChI=1S/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3

IUPAC Name

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazol-5-ol

SMILES

CCOCCN1C(=NC2=C1C=CC(O)=C2)N1CCCN(C)CC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05bb-6290000000-415f9396d7928e3a4d3e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0039000000-ec9a71ff48c4c02e9d53
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0029000000-a196cffb90781858e05d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-016r-0197000000-1ad6f102316af3361232
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0195000000-8fde59175ef9ae625a8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02or-3791000000-e154e40d6a0f61741386
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052b-0590000000-bd690fb87d94f704417f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.6989644	predicted	DarkChem Lite v0.1.0
[M-H]-	174.86563	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.0981644	predicted	DarkChem Lite v0.1.0
[M+H]+	177.22362	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.7371644	predicted	DarkChem Lite v0.1.0
[M+Na]+	183.31679	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties