Metabolite Ertugliflozin M1b metabolite

Name

Ertugliflozin M1b metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5U4GBN5SYC

CAS number

Not Available

Weight

Average: 452.88
Monoisotopic: 452.1237955

Chemical Formula

C₂₂H₂₅ClO₈

InChI Key

XLJINMDXOSTAIJ-BPIQYHPVSA-N

InChI

InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1

IUPAC Name

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

SMILES

CCOC1=CC=C(C=C1)[C@H](O)C1=CC(=CC=C1Cl)[C@]12OC[C@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O

Reactions

Ertugliflozin

Ertugliflozin M1a metabolite and Ertugliflozin M1b metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000900000-95036d162139a5e239d9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zgi-0001900000-e016eb2466893c1f6de4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zg0-0002900000-a1eb82813a405511223c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0knc-1004900000-6551758ec17f286d63ea
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fi0-1209700000-395b7c506066ea774e43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-5224900000-c5ed15579f2b9b718215

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.43428	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.56389	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.32411	predicted	DeepCCS 1.0 (2019)

External Links

ChEMBL: CHEMBL4525782
ZINC: ZINC000117045467

Predicted Properties

Property	Value	Source
Water Solubility	0.294 mg/mL	ALOGPS
logP	1.63	ALOGPS
logP	1.24	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.96	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	110.43 m³·mol^-1	Chemaxon
Polarizability	45.47 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 M1b metabolite

Structure for Ertugliflozin M1b metabolite

Collision Cross Sections (CCS)