Metabolite Epigalantamine

Name

Epigalantamine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P5ATS8V989

CAS number

Not Available

Weight

Average: 287.359
Monoisotopic: 287.15214354

Chemical Formula

C₁₇H₂₁NO₃

InChI Key

ASUTZQLVASHGKV-IFIJOSMWSA-N

InChI

InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1

IUPAC Name

(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

SMILES

[H][C@]12C[C@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-ec2556df58f7e32193b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-605cb4eb4835db5d100e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0090000000-60cbcbcac57d621b8b9d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-ab1abb412b298a2950f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05g3-8090000000-d4e4bb409c9397b6aad5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01b9-1090000000-56115f18326d4787699f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.8485821	predicted	DarkChem Lite v0.1.0
[M-H]-	176.3886821	predicted	DarkChem Lite v0.1.0
[M-H]-	168.09706	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.1715821	predicted	DarkChem Lite v0.1.0
[M+H]+	177.1404821	predicted	DarkChem Lite v0.1.0
[M+H]+	170.45506	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.0365821	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.1276821	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.38213	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties