Metabolite Formoterol glucuronide 1

Name

Formoterol glucuronide 1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 520.535
Monoisotopic: 520.205695238

Chemical Formula

C₂₅H₃₂N₂O₁₀

InChI Key

CHNNYXWDVZXHPK-MMESCBDFSA-N

InChI

InChI=1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/t13?,18?,20-,21-,22+,23-,25?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-[2-formamido-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C=C1

Reactions

Formoterol

Formoterol glucuronide 1

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0109150000-4aec4cfa5a83837cc260
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-1109060000-8e076b5275357a714252
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-0309430000-cafbc2184909f18bf817
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ai-3009610000-edda6558b2a6520ec984
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03gi-0905210000-c0352e3dc7676db4df99
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-3109530000-47614d357ae41a9814f0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	216.35045	predicted	DeepCCS 1.0 (2019)
[M+H]+	218.17534	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.84938	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.808 mg/mL	ALOGPS
logP	0.29	ALOGPS
logP	-2.4	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.79	Chemaxon
pKa (Strongest Basic)	9.66	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	187.04 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	129.88 m³·mol^-1	Chemaxon
Polarizability	52.51 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Formoterol glucuronide 1

Structure for Formoterol glucuronide 1

Collision Cross Sections (CCS)