Metabolite Ertugliflozin M4b metabolite

Name

Ertugliflozin M4b metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 613.01
Monoisotopic: 612.1609688

Chemical Formula

C₂₈H₃₃ClO₁₃

InChI Key

KFRDLOWUHLQEAX-KGOWVYJYSA-N

InChI

InChI=1S/C28H33ClO13/c1-2-38-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)29)28-24(21(34)23(35)27(11-30,42-28)12-39-28)41-26-20(33)18(31)19(32)22(40-26)25(36)37/h3-8,10,18-24,26,30-35H,2,9,11-12H2,1H3,(H,36,37)/t18?,19?,20?,21-,22?,23-,24+,26?,27-,28-/m0/s1

IUPAC Name

6-{[(1S,2S,3S,4R,5S)-5-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

Reactions

Ertugliflozin

Ertugliflozin M4a metabolite, Ertugliflozin M4b metabolite, and Ertugliflozin M4c metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0000759000-284b6e3e4bfb9701ff3e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000059000-5ac540d3517f7b85551c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-029i-0371986000-181705ac124a3a10b6e8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3100191000-4d5fb52b5b60a55d9e21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0i29-2461694000-92c588e2ccd76c387e8b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q9-5210192000-d76411ca924d9f093cfb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.57133	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.39622	predicted	DeepCCS 1.0 (2019)
[M+Na]+	230.00204	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.51 mg/mL	ALOGPS
logP	1.54	ALOGPS
logP	0.87	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.12	Chemaxon
pKa (Strongest Basic)	-3.1	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	204.83 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	141.35 m³·mol^-1	Chemaxon
Polarizability	59.82 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ertugliflozin M4b metabolite

Structure for Ertugliflozin M4b metabolite

Collision Cross Sections (CCS)