Metabolite 4'-desethyl-drotaverine

Name

4'-desethyl-drotaverine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 369.461
Monoisotopic: 369.194008353

Chemical Formula

C₂₂H₂₇NO₄

InChI Key

PRPBJKVVZLBDFY-WQRHYEAKSA-N

InChI

InChI=1S/C22H27NO4/c1-4-25-20-8-7-15(12-19(20)24)11-18-17-14-22(27-6-3)21(26-5-2)13-16(17)9-10-23-18/h7-8,11-14,23-24H,4-6,9-10H2,1-3H3/b18-11-

IUPAC Name

5-{[(1Z)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]methyl}-2-ethoxyphenol

SMILES

CCOC1=C(O)C=C(\C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-c90fdb1cfaf210852e15
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-0029000000-68a49ef1e168045ac8ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-d893a3b56fe981538ff2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xu-0019000000-e1d6255e922211568c30
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0139000000-83a929bc972d1807d854
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-0019000000-52a953e2a11b6df7d874

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.66426	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.02226	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.16206	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties