Metabolite Deacetyl N-monodesmethyl diltiazem

Name

Deacetyl N-monodesmethyl diltiazem

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3QX2LKX8XZ

CAS number

Not Available

Weight

Average: 358.46
Monoisotopic: 358.13511375

Chemical Formula

C₁₉H₂₂N₂O₃S

InChI Key

HNXJRKQNTGIDDU-MSOLQXFVSA-N

InChI

InChI=1S/C19H22N2O3S/c1-20-11-12-21-15-5-3-4-6-16(15)25-18(17(22)19(21)23)13-7-9-14(24-2)10-8-13/h3-10,17-18,20,22H,11-12H2,1-2H3/t17-,18+/m1/s1

IUPAC Name

(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-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(OC)C=C1)C=CC=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-3695cc8ed57db8821b55
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0329000000-64bea3fd27a6713ede15
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0nor-0397000000-be82f26d4d653480d91f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0219000000-5c14fc46a39802024ac4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0869000000-bcb0e23ce1708695ab5a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0985000000-10bad39981cd5ee14471

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.9447801	predicted	DarkChem Lite v0.1.0
[M-H]-	177.44655	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.5379801	predicted	DarkChem Lite v0.1.0
[M+H]+	179.80455	predicted	DeepCCS 1.0 (2019)
[M+Na]+	192.5657801	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.35204	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties