Metabolite Deacetyl N,O-didesmethyl diltiazem

Name

Deacetyl N,O-didesmethyl diltiazem

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2JQ1D3G54H

CAS number

Not Available

Weight

Average: 344.43
Monoisotopic: 344.119463686

Chemical Formula

C₁₈H₂₀N₂O₃S

InChI Key

ZTRZZXJIQHVVGS-SJORKVTESA-N

InChI

InChI=1S/C18H20N2O3S/c1-19-10-11-20-14-4-2-3-5-15(14)24-17(16(22)18(20)23)12-6-8-13(21)9-7-12/h2-9,16-17,19,21-22H,10-11H2,1H3/t16-,17+/m1/s1

IUPAC Name

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

SMILES

CNCCN1C2=C(S[C@H]([C@@H](O)C1=O)C1=CC=C(O)C=C1)C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0009000000-772f20c6f73991873a7d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0119000000-34f0eac55ab1c68f32c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0339000000-89dcff7af978c02a991c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0298000000-dd9d744a0f1afe5c3866
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0964000000-9c72b16158b96a4459ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0891000000-9f49d47dc8156e742bcf

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.60799	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.96599	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.73325	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties