Metabolite Norverapamil

Name

Norverapamil

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

957Z3K3R56

CAS number

Not Available

Weight

Average: 440.575
Monoisotopic: 440.26750765

Chemical Formula

C₂₆H₃₆N₂O₄

InChI Key

UPKQNCPKPOLASS-UHFFFAOYSA-N

InChI

InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3

IUPAC Name

2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(propan-2-yl)pentanenitrile

SMILES

COC1=C(OC)C=C(CCNCCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-5894400000-1905d27fda526950b48a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1022900000-d76bfd401c2ed6991df1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0020900000-06001b53385c7009d288
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-9282200000-3b39f27c73ce4c7221eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06r6-1048900000-fa19bdf6e410a2f2b422
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02vl-2690200000-0d877346fd814083a23f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-1329100000-9f228e25e30742dbb7f9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	216.3412078	predicted	DarkChem Lite v0.1.0
[M-H]-	208.59308	predicted	DeepCCS 1.0 (2019)
[M+H]+	216.4841078	predicted	DarkChem Lite v0.1.0
[M+H]+	210.95108	predicted	DeepCCS 1.0 (2019)
[M+Na]+	215.6181078	predicted	DarkChem Lite v0.1.0
[M+Na]+	217.75278	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties