Metabolite N-monodesmethyl diltiazem

Name

N-monodesmethyl diltiazem

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 400.49
Monoisotopic: 400.145678435

Chemical Formula

C₂₁H₂₄N₂O₄S

InChI Key

YOMLDISQSWWYOT-UXHICEINSA-N

InChI

InChI=1S/C21H24N2O4S/c1-14(24)27-19-20(15-8-10-16(26-3)11-9-15)28-18-7-5-4-6-17(18)23(21(19)25)13-12-22-2/h4-11,19-20,22H,12-13H2,1-3H3/t19-,20+/m1/s1

IUPAC Name

(2S,3S)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate

SMILES

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

Reactions

Diltiazem

N-monodesmethyl diltiazem
- N-monodesmethyl diltiazem
  
  N,O-didesmethyl diltiazem
- N-monodesmethyl diltiazem
  
  Deacetyl N-monodesmethyl diltiazem
  - Deacetyl N-monodesmethyl diltiazem
    
    Deacetyl N,O-didesmethyl diltiazem

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009300000-616b83fb8b5a2b3815cc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0029000000-0e2544a52e1f8a28fc63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-0119000000-04b2609ff818c4d8f616
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9048000000-e96a673e0bce98b014fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03l0-0918000000-b7a13e1bdbe81af65b11
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kbe-5089000000-10d5268a39b8219bdd23

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.483149	predicted	DarkChem Lite v0.1.0
[M-H]-	186.32582	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.082849	predicted	DarkChem Lite v0.1.0
[M+H]+	188.72139	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.823049	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.6339	predicted	DeepCCS 1.0 (2019)

External Links

ChEBI: 169303

Predicted Properties

Property	Value	Source
logP	2.34	Chemaxon
pKa (Strongest Acidic)	12.86	Chemaxon
pKa (Strongest Basic)	9.2	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	67.87 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	109.07 m³·mol^-1	Chemaxon
Polarizability	41.21 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-monodesmethyl diltiazem

Structure for N-monodesmethyl diltiazem

Collision Cross Sections (CCS)