Metabolite Formoterol sulfate conjugate

Name

Formoterol sulfate conjugate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 424.47
Monoisotopic: 424.130422295

Chemical Formula

C₁₉H₂₄N₂O₇S

InChI Key

SYCKLDLMANMYDY-UHFFFAOYSA-N

InChI

InChI=1S/C19H24N2O7S/c1-13(9-14-3-6-16(27-2)7-4-14)20-11-18(23)15-5-8-19(28-29(24,25)26)17(10-15)21-12-22/h3-8,10,12-13,18,20,23H,9,11H2,1-2H3,(H,21,22)(H,24,25,26)

IUPAC Name

[2-formamido-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]oxidanesulfonic acid

SMILES

COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(OS(O)(=O)=O)C=C2)C=C1

Reactions

Formoterol

Formoterol sulfate conjugate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0123900000-1ed171bcbc40e3bcc16d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0012900000-8f37fc8707ff2d8d68cd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2093100000-d69aca7b003651a1b269
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0249100000-b96118100e1422e9057c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-7129000000-d278e0ff06486ccf07ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-1925100000-e23f2d631f948382ff2b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.93108	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.28908	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.06546	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 35764079

Predicted Properties

Property	Value	Source
Water Solubility	0.0475 mg/mL	ALOGPS
logP	0.27	ALOGPS
logP	1.02	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2.2	Chemaxon
pKa (Strongest Basic)	9.65	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	134.19 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	107.86 m³·mol^-1	Chemaxon
Polarizability	41.9 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Formoterol sulfate conjugate

Structure for Formoterol sulfate conjugate

Collision Cross Sections (CCS)