Metabolite O-desmethyl diltiazem

Name

O-desmethyl diltiazem

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

WHL9DZ4AZW

CAS number

Not Available

Weight

Average: 400.49
Monoisotopic: 400.145678435

Chemical Formula

C₂₁H₂₄N₂O₄S

InChI Key

ALISTFINEQANJP-UXHICEINSA-N

InChI

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

IUPAC Name

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

SMILES

CN(C)CCN1C2=C(S[C@H]([C@@H](OC(C)=O)C1=O)C1=CC=C(O)C=C1)C=CC=C2

Reactions

Diltiazem

O-desmethyl diltiazem

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2005900000-0659b956b69387f07407
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001j-0059000000-2ed69a46c8babeffc89c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aba-5049100000-62865276a3f0d03cff45
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9044000000-a69f31520007db03a1ef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fs-4689000000-6dd9d1b1eea29af620ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08gr-2095000000-88affe0837c4ddeccc6f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.88857	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.2841	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.19664	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	2.4	Chemaxon
pKa (Strongest Acidic)	9.51	Chemaxon
pKa (Strongest Basic)	8.15	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	70.08 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	109.88 m³·mol^-1	Chemaxon
Polarizability	41.81 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 O-desmethyl diltiazem

Structure for O-desmethyl diltiazem

Collision Cross Sections (CCS)