Metabolite 4-trans-Hydroxyglipizide

Name

4-trans-Hydroxyglipizide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 461.535
Monoisotopic: 461.173289689

Chemical Formula

C₂₁H₂₇N₅O₅S

InChI Key

WPQWQJBFAJEUHS-FITNRVMRSA-N

InChI

InChI=1S/C21H27N5O5S/c1-14-12-24-19(13-23-14)20(28)22-11-10-15-2-8-18(9-3-15)32(30,31)26-21(29)25-16-4-6-17(27)7-5-16/h2-3,8-9,12-13,16-17,27H,4-7,10-11H2,1H3,(H,22,28)(H2,25,26,29)/t16?,17-

IUPAC Name

N-{2-[4-({[(4-hydroxycyclohexyl)carbamoyl]amino}sulfonyl)phenyl]ethyl}-5-methylpyrazine-2-carboxamide

SMILES

CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CC[C@H](O)CC1

Reactions

Glipizide

4-trans-Hydroxyglipizide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0009000000-24a4a25dc6b5b80d1528
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-d130d8db8c2f88178546
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9015400000-a8bfc1d096f201d8450b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029100000-879dbfbadb9ec84affab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9417600000-066093358b4f62057867
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02aa-4934400000-5e3134915ef6f8435290

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.84581	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.24135	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.1539	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0812 mg/mL	ALOGPS
logP	0.55	ALOGPS
logP	0.04	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.32	Chemaxon
pKa (Strongest Basic)	0.061	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	150.38 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	117.29 m³·mol^-1	Chemaxon
Polarizability	48.58 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-trans-Hydroxyglipizide

Structure for 4-trans-Hydroxyglipizide

Collision Cross Sections (CCS)