Metabolite Ertugliflozin M3 metabolite

Name

Ertugliflozin M3 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 452.88
Monoisotopic: 452.1237955

Chemical Formula

C₂₂H₂₅ClO₈

InChI Key

GEUGURPKGGWOGC-CUUWFGFTSA-N

InChI

InChI=1S/C22H25ClO8/c1-2-29-17-6-3-12(8-16(17)25)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-6,8-9,18-20,24-28H,2,7,10-11H2,1H3/t18-,19-,20+,21-,22-/m0/s1

IUPAC Name

(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxy-3-hydroxyphenyl)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

SMILES

CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)C=C1O

Reactions

Ertugliflozin

Ertugliflozin M3 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000900000-41478348bbc65417b254
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000900000-e11b58b3a857e06c800a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0102900000-71f12b996df29253008b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-5003900000-47ee7e35dc42fc25bb0d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w9r-0156900000-b78981740d174ffa3acb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-008c-8247900000-580685509934493130c3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.10481	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.46828	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.7348	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.215 mg/mL	ALOGPS
logP	2.08	ALOGPS
logP	2.01	Chemaxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.96	Chemaxon
pKa (Strongest Basic)	-3.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	128.84 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	111.05 m³·mol^-1	Chemaxon
Polarizability	45.57 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ertugliflozin M3 metabolite

Structure for Ertugliflozin M3 metabolite

Collision Cross Sections (CCS)