Metabolite 6-desethyl-drotaverine

Name

6-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

BDMYFQIOWXDESP-WQRHYEAKSA-N

InChI

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

IUPAC Name

(1Z)-1-[(3,4-diethoxyphenyl)methylidene]-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

SMILES

CCOC1=C(OCC)C=C(\C=C2/NCCC3=CC(O)=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-0009000000-765f9d57cadbfd7b5540
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-0029000000-9dfaf6271fb2997c8c95
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xu-0009000000-0badc95d476515e815d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01r6-0095000000-b9c942248c60b2dfa3bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xv-0159000000-a42ce1f9f0dd75413c99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-606d7b674d8c962a9547

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.5721	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.9301	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.25435	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties