Metabolite Galantamine glucuronide

Name

Galantamine glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 477.51
Monoisotopic: 477.199881582

Chemical Formula

C₂₄H₃₁NO₉

InChI Key

JKZNEYUPJVABJD-QHHDFEAKSA-N

InChI

InChI=1S/C24H31NO9/c1-25-8-7-24-6-5-12(33-22-15(23(30)31)17(26)18(27)19(28)20(22)29)9-14(24)34-21-13(32-2)4-3-11(10-25)16(21)24/h3-6,12,14-15,17-20,22,26-29H,7-10H2,1-2H3,(H,30,31)/t12-,14-,15+,17+,18-,19+,20?,22?,24-/m0/s1

IUPAC Name

(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-{[(1S,12S,14R)-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-yl]oxy}cyclohexane-1-carboxylic acid

SMILES

[H][C@]12C[C@@H](OC3C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3C(O)=O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3

Reactions

Galantamine

Galantamine glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-99bd9f3d3922a1d25aa0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01tc-0710900000-a9a8150555710ec171b3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0000900000-6bd62184efc608de1f97
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bvl-6009500000-08bb54186c38ddad9097
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0100900000-05114365fe6f5f5f9f9d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052u-5933300000-9f3c5fbb87de84d00a7f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.35445	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.24988	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.9207	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	-3.9	Chemaxon
pKa (Strongest Acidic)	3.33	Chemaxon
pKa (Strongest Basic)	8.58	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	149.15 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	119.45 m³·mol^-1	Chemaxon
Polarizability	47.97 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Galantamine glucuronide

Structure for Galantamine glucuronide

Collision Cross Sections (CCS)