Metabolite Deacetyl-O-desmethyldiltiazem

Name

Deacetyl-O-desmethyldiltiazem

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 358.46
Monoisotopic: 358.13511375

Chemical Formula

C₁₉H₂₂N₂O₃S

InChI Key

QYKYTLTVPBXRNC-MSOLQXFVSA-N

InChI

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

IUPAC Name

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

SMILES

CN(C)CCN1C2=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	splash10-0a4i-0009000000-ce91713b8b894ef3aa66
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-1119000000-a27df78e46d33b1ab732
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0419000000-462402c6576893f6c123
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-0896000000-08be309e4b0c739f9785
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5j-1494000000-1e99f75c7b9245e1bc2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0971000000-b75fea00e2e27ae0d466

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.59277	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.95079	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.60674	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties