Metabolite Minocycline M3 Metabolite

Name

Minocycline M3 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Y2Y7SRK3P0

CAS number

Not Available

Weight

Average: 443.456
Monoisotopic: 443.169250157

Chemical Formula

C₂₂H₂₅N₃O₇

InChI Key

QIFALPZRQOUILR-ADMKQJKVSA-N

InChI

InChI=1S/C22H25N3O7/c1-24-11-4-5-12(26)14-9(11)6-8-7-10-16(25(2)3)18(28)15(21(23)31)20(30)22(10,32)19(29)13(8)17(14)27/h4-5,8,10,16,24,26,28-29,32H,6-7H2,1-3H3,(H2,23,31)/t8-,10-,16-,22-/m0/s1

IUPAC Name

(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-(methylamino)-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

SMILES

[H]N(C)C1=CC=C(O)C2=C1C[C@@]1([H])C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O

Reactions

Minocycline

Minocycline M3 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004l-0000900000-124fe9579aa4cfb6c5a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0004900000-14dd3616c832a3f64901
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0000900000-2256a6bff5c7eb6227d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-0019800000-c37265c21d2daa57c84d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ti-1394200000-3048c17b2aeba24b9bda
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0192400000-74828b1bf5c285d3288e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.79973	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.62462	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.29591	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23936759

Predicted Properties

Property	Value	Source
Water Solubility	3.23 mg/mL	ALOGPS
logP	0.09	ALOGPS
logP	-3.2	Chemaxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.29	Chemaxon
pKa (Strongest Basic)	8.83	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	173.42 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	118.31 m³·mol^-1	Chemaxon
Polarizability	43.6 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Minocycline M3 Metabolite

Structure for Minocycline M3 Metabolite

Collision Cross Sections (CCS)