Metabolite Mometasone

Name

Mometasone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 427.361
Monoisotopic: 426.136464798

Chemical Formula

C₂₂H₂₈Cl₂O₄

InChI Key

QLIIKPVHVRXHRI-CXSFZGCWSA-N

InChI

InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

IUPAC Name

(1R,2R,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-1,10-dihydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

[H][C@@]1(C)C[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@]([H])(O)C[C@]2(C)[C@@]1(O)C(=O)CCl

Reactions

Mometasone furoate

Mometasone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05uu-1911000000-7b8ff84d92407510c9d8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i3-0009700000-e2cc0ef6983fc0c77b73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0001900000-98c3a3d9e54b016d7708
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9006200000-a661ad0b97af97c27b21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pxu-0425900000-7c6057e59c27471b77ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-0109200000-b98ccc00f2994e37a9be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0591000000-4afdc4f14d9436fb4c39
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i3-0009700000-e2cc0ef6983fc0c77b73
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0001900000-98c3a3d9e54b016d7708
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9006200000-a661ad0b97af97c27b21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pxu-0425900000-7c6057e59c27471b77ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-0109200000-b98ccc00f2994e37a9be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0591000000-4afdc4f14d9436fb4c39
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.455293	predicted	DarkChem Lite v0.1.0
[M-H]-	196.00305	predicted	DeepCCS 1.0 (2019)
[M-H]-	196.455293	predicted	DarkChem Lite v0.1.0
[M-H]-	196.00305	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.989193	predicted	DarkChem Lite v0.1.0
[M+H]+	197.89847	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.989193	predicted	DarkChem Lite v0.1.0
[M+H]+	197.89847	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.863193	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.88713	predicted	DeepCCS 1.0 (2019)
[M+Na]+	196.863193	predicted	DarkChem Lite v0.1.0
[M+Na]+	203.88713	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0014902
KEGG Compound: C07816
ChemSpider: 390090
BindingDB: 50237628
ChEBI: 6970
ChEMBL: CHEMBL1201404
ZINC: ZINC000004097440
Wikipedia: Mometasone

Predicted Properties

Property	Value	Source
Water Solubility	0.00523 mg/mL	ALOGPS
logP	2.81	ALOGPS
logP	3.5	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.49	Chemaxon
pKa (Strongest Basic)	-3.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	74.6 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	110.29 m³·mol^-1	Chemaxon
Polarizability	43.82 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	No	Chemaxon

Metabolite Mometasone

Structure for Mometasone

Collision Cross Sections (CCS)