Metabolite M2 di-hydroxylated metabolite

Name

M2 di-hydroxylated metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 425.4958
Monoisotopic: 425.211469982

Chemical Formula

C₂₄H₂₈FN₃O₃

InChI Key

KMSSEFLPBNDJAH-UHFFFAOYSA-N

InChI

InChI=1S/C24H28FN3O3/c1-26-24(31)23(30)17-14-21-19(22(29)15-17)9-13-28(21)18-7-11-27(12-8-18)10-6-16-4-2-3-5-20(16)25/h2-5,9,13-15,18,23,29-30H,6-8,10-12H2,1H3,(H,26,31)

IUPAC Name

2-(1-{1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}-4-hydroxy-1H-indol-6-yl)-2-hydroxy-N-methylethanimidic acid

SMILES

CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1

Reactions

Saquinavir

M2 di-hydroxylated metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-3697100000-f93e3f26464937e3244b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0001900000-fd579b3d45769a6be66d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0006900000-185eb9460c15973df66a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-3009200000-f2d30d80cb268baf6f4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009200000-af6f8e35070b930f3398
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5391200000-458d34afba7da769ffa1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-2935400000-a19948b0a2ed61d2039b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.6933839	predicted	DarkChem Lite v0.1.0
[M-H]-	201.16452	predicted	DeepCCS 1.0 (2019)
[M+H]+	223.2346839	predicted	DarkChem Lite v0.1.0
[M+H]+	203.52252	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.2259839	predicted	DarkChem Lite v0.1.0
[M+Na]+	210.10762	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061046
ChemSpider: 35031835
ChEBI: 168257

Predicted Properties

Property	Value	Source
Water Solubility	0.0419 mg/mL	ALOGPS
logP	3.35	ALOGPS
logP	-0.14	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-4.3	Chemaxon
pKa (Strongest Basic)	12.24	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	81.22 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	118.94 m³·mol^-1	Chemaxon
Polarizability	46.26 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 M2 di-hydroxylated metabolite

Structure for M2 di-hydroxylated metabolite

Collision Cross Sections (CCS)