Metabolite M10 (GW694301X)

Name

M10 (GW694301X)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1W3NSQ8V5D

CAS number

Not Available

Weight

Average: 490.5
Monoisotopic: 490.180309568

Chemical Formula

C₂₆H₂₈F₂O₇

InChI Key

QOANMINPJDURAZ-VEGHOPOESA-N

InChI

InChI=1S/C26H28F2O7/c1-13-9-15-16-11-18(27)17-10-14(29)6-7-23(17,2)25(16,28)20(30)12-24(15,3)26(13,22(32)33)35-21(31)19-5-4-8-34-19/h4-8,10,13,15-16,18,20,30H,9,11-12H2,1-3H3,(H,32,33)/t13-,15+,16+,18+,20+,23+,24+,25+,26+/m1/s1

IUPAC Name

(1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-(furan-2-carbonyloxy)-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid

SMILES

[H][C@@]12C[C@@H](C)[C@](OC(=O)C3=CC=CO3)(C(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C

Reactions

Fluticasone furoate

M10 (GW694301X)
- M10 (GW694301X)
  
  M26 fluticasone furoate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0adi-0009600000-f255908e814eca1a619d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-3305900000-b82ecb01224cdc35df43
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1009000000-295d397371b3662ebaa9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0126900000-e58616240df386ad275e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-aa84788e84fe5097fd6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-7944400000-c2c9158543a5a472f6ff

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.98425	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.80914	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.77196	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8338930

Predicted Properties

Property	Value	Source
Water Solubility	0.0608 mg/mL	ALOGPS
logP	2.56	ALOGPS
logP	3.39	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.57	Chemaxon
pKa (Strongest Basic)	-3.1	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	114.04 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	119.28 m³·mol^-1	Chemaxon
Polarizability	47.54 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite M10 (GW694301X)

Structure for M10 (GW694301X)

Collision Cross Sections (CCS)