Metabolite 6-hydroxyemedastine

Name

6-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

YDYQGSLFCJVMNN-UHFFFAOYSA-N

InChI

InChI=1S/C17H26N4O2/c1-3-23-12-11-21-16-13-14(22)5-6-15(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-6-ol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0adi-6490000000-00f107ce84743f5b094c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-3a28608da9ddc97b9f55
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0019000000-50943dfbe4f9f027d07a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0039000000-bbc2aebc23f8f0690ffb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-0193000000-0b951bcceac76605d96a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0400-0891000000-f3833d7f358254260155
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0092-0590000000-e3eb4279b5e8dc225549

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.1856644	predicted	DarkChem Lite v0.1.0
[M-H]-	173.96342	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.0060644	predicted	DarkChem Lite v0.1.0
[M+H]+	176.32143	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.2020644	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.41458	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties