Metabolite repaglinide aromatic amine

Name

repaglinide aromatic amine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 384.4687
Monoisotopic: 384.204907394

Chemical Formula

C₂₂H₂₈N₂O₄

InChI Key

OSCVKZCOJUTUFD-UHFFFAOYSA-N

InChI

InChI=1S/C22H28N2O4/c1-4-28-20-12-15(9-10-17(20)22(26)27)13-21(25)24-19(11-14(2)3)16-7-5-6-8-18(16)23/h5-10,12,14,19H,4,11,13,23H2,1-3H3,(H,24,25)(H,26,27)

IUPAC Name

4-({[1-(2-aminophenyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-2-ethoxybenzoic acid

SMILES

CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N)=C1)C(O)=O

Reactions

Repaglinide

repaglinide aromatic amine

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0m02-1945000000-688e28a23909f385e42b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0219000000-5f887b503ba628817cde
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0904000000-4180c18051c3f00bd210
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02ta-3903000000-9e270e3f6d9025d4bd60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0096-1669000000-9dbbe3ecd8a8a74ba6f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0942000000-f367208a571ebfd9f8a5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fu-3983000000-f09200543f6dc3073beb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.4199988	predicted	DarkChem Lite v0.1.0
[M-H]-	193.5034	predicted	DeepCCS 1.0 (2019)
[M+H]+	209.9849988	predicted	DarkChem Lite v0.1.0
[M+H]+	195.93933	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.5465988	predicted	DarkChem Lite v0.1.0
[M+Na]+	204.39847	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061005
ChemSpider: 22546878
ChEBI: 175057

Predicted Properties

Property	Value	Source
Water Solubility	0.00396 mg/mL	ALOGPS
logP	3.6	ALOGPS
logP	3.58	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.91	Chemaxon
pKa (Strongest Basic)	3.16	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	105.14 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	110.48 m³·mol^-1	Chemaxon
Polarizability	42.06 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite repaglinide aromatic amine

Structure for repaglinide aromatic amine

Collision Cross Sections (CCS)