Metabolite Drotaveraldine

Name

Drotaveraldine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 413.514
Monoisotopic: 413.220223102

Chemical Formula

C₂₄H₃₁NO₅

InChI Key

IHZOCUCETKXGJD-UHFFFAOYSA-N

InChI

InChI=1S/C24H31NO5/c1-5-27-19-10-9-17(14-20(19)28-6-2)24(26)23-18-15-22(30-8-4)21(29-7-3)13-16(18)11-12-25-23/h9-10,13-15,23,25H,5-8,11-12H2,1-4H3

IUPAC Name

1-(3,4-diethoxybenzoyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0002900000-11ec82a330f7c6b24586
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-0009600000-35d9a75597ed2fcbcdb1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dm-0409500000-1695e7a4529543f89865
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fki-0009000000-3c65965fee01cd684423
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05mt-0719000000-5e206535086789973fc9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0k96-1109000000-574de4e1dac74f1f6fe8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.35985	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.71785	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.7926	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties