Metabolite N-Deisopropyl-fluvastatin

Name

N-Deisopropyl-fluvastatin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 369.3862
Monoisotopic: 369.137636338

Chemical Formula

C₂₁H₂₀FNO₄

InChI Key

POFAWBXODXSMNI-IGXNXKSNSA-N

InChI

InChI=1S/C21H20FNO4/c22-14-7-5-13(6-8-14)21-17-3-1-2-4-18(17)23-19(21)10-9-15(24)11-16(25)12-20(26)27/h1-10,15-16,23-25H,11-12H2,(H,26,27)/b10-9+/t15-,16-/m0/s1

IUPAC Name

(3S,5R,6E)-7-[3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid

SMILES

[H]\C(=C(\[H])[C@]([H])(O)C[C@]([H])(O)CC(O)=O)C1=C(C2=CC=CC=C2N1)C1=CC=C(F)C=C1

Reactions

Fluvastatin

N-Deisopropyl-fluvastatin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0gvo-5092000000-98c226e0db0d6cca5b03
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ff0-0009000000-ab47397a2f4076b74a43
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1049000000-80e9587d121c4d5ff542
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-1029000000-747f101988dbeed43607
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-2059000000-9704b1cac1894f7a2723
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00du-0193000000-0fdd008eddd280c6da75
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01px-3192000000-8d919f57613569802c01

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	207.5487019	predicted	DarkChem Lite v0.1.0
[M-H]-	187.39296	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.3584019	predicted	DarkChem Lite v0.1.0
[M+H]+	189.78851	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.3088019	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.70103	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0014038
ChemSpider: 30776732
ChEBI: 174922
ZINC: ZINC000095617673

Predicted Properties

Property	Value	Source
Water Solubility	0.0135 mg/mL	ALOGPS
logP	2.89	ALOGPS
logP	2.83	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.72	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	93.55 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	100.79 m³·mol^-1	Chemaxon
Polarizability	38.08 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 N-Deisopropyl-fluvastatin

Structure for N-Deisopropyl-fluvastatin

Collision Cross Sections (CCS)