Metabolite Deacetyldiltiazem

Name

Deacetyldiltiazem

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

849UT193YJ

CAS number

Not Available

Weight

Average: 372.481
Monoisotopic: 372.150763334

Chemical Formula

C₂₀H₂₄N₂O₃S

InChI Key

NZHUXMZTSSZXSB-MOPGFXCFSA-N

InChI

InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1

IUPAC Name

(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

SMILES

COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4l-6968000000-31d69e76cb441c8eb468
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-00di-0309000000-4f78253225444d766ea1
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-004i-1900000000-1318fea4679c168e8d97
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-056s-0900000000-497dbcafd358c5226427
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1009000000-1661df72da12968f96b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-0339000000-e3b42db2e97ddbe030e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-9108000000-47b8e090747bf5ad14a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-1193000000-b7fd7c75ec898b63293e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-6948000000-93990f89d74364e986c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-0960000000-cab55de6833c68a183df
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.3238875	predicted	DarkChem Lite v0.1.0
[M-H]-	179.7469	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.8549875	predicted	DarkChem Lite v0.1.0
[M+H]+	182.10841	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.7122875	predicted	DarkChem Lite v0.1.0
[M+Na]+	188.41026	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties