Metabolite 4'-desethyl-drotaveraldine

Name

4'-desethyl-drotaveraldine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 385.46
Monoisotopic: 385.188922973

Chemical Formula

C₂₂H₂₇NO₅

InChI Key

KZQMIYGCTXUMES-UHFFFAOYSA-N

InChI

InChI=1S/C22H27NO5/c1-4-26-18-8-7-15(12-20(18)28-6-3)22(25)21-16-13-19(27-5-2)17(24)11-14(16)9-10-23-21/h7-8,11-13,21,23-24H,4-6,9-10H2,1-3H3

IUPAC Name

1-(3,4-diethoxybenzoyl)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

SMILES

CCOC1=C(OCC)C=C(C=C1)C(=O)C1NCCC2=CC(O)=C(OCC)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-0c734ab2712160d4db64
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0059-0009000000-b2be506d4ea6d63682fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-d153ea5d1f2529ee413f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ti-0019000000-358c22e5a0ec7c1a56dc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ar1-0709000000-b05c5519c877b0eb72ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0209000000-aa1b85ab9b450886889f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.45088	predicted	DeepCCS 1.0 (2019)
[M+H]+	191.80888	predicted	DeepCCS 1.0 (2019)
[M+Na]+	199.09573	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties