Metabolite 6-beta-hydroxy-mometasone furoate

Name

6-beta-hydroxy-mometasone furoate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 537.429
Monoisotopic: 536.136858728

Chemical Formula

C₂₇H₃₀Cl₂O₇

InChI Key

NVZADOUZVHKHSK-PWHXNIGKSA-N

InChI

InChI=1S/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3/t14-,17+,18?,20+,22-,24+,25+,26-,27+/m1/s1

IUPAC Name

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

SMILES

C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-4926000000-b376b2fc803c922c48f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002r-0008910000-296bc94841b8b57af36f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1100490000-7133a151398d56b60ee6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9103110000-0be9b86f43e937484c6d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0007970000-82f85c98f3ae61122627
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000010000-4b60914eb3c7ec161aac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014u-9241240000-4aae197118fb367f0ecb

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.1720271	predicted	DarkChem Lite v0.1.0
[M-H]-	217.38399	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.3803271	predicted	DarkChem Lite v0.1.0
[M+H]+	219.27939	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.1968271	predicted	DarkChem Lite v0.1.0
[M+Na]+	225.04343	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060783
ChemSpider: 30778589
ChEBI: 180659

Predicted Properties

Property	Value	Source
Water Solubility	0.0216 mg/mL	ALOGPS
logP	3.49	ALOGPS
logP	3.71	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.79	Chemaxon
pKa (Strongest Basic)	-2.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	114.04 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	134.07 m³·mol^-1	Chemaxon
Polarizability	53.42 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 6-beta-hydroxy-mometasone furoate

Structure for 6-beta-hydroxy-mometasone furoate

Collision Cross Sections (CCS)