Metabolite Formoterol glucuronide 2

Name

Formoterol glucuronide 2

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

MHMCXDXGIWXFBN-RKJIUEBYSA-N

InChI

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

IUPAC Name

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

SMILES

COC1=CC=C(CC(C)NCC(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C2=CC(NC=O)=C(O)C=C2)C=C1

Reactions

Formoterol

Formoterol glucuronide 2

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00vj-0419020000-f5f6fc116807e9df5415
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-0902150000-ce8276a0b2b76c4a3c50
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-5903740000-abd877368368de52eb1f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fmi-0902320000-cbbed5faede37f7257ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2408960000-d8c426b432b1a2c9ad99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0901200000-bd3ab6b420a33155270c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.94936	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.77425	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.38008	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.942 mg/mL	ALOGPS
logP	1.04	ALOGPS
logP	-1.9	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.94	Chemaxon
pKa (Strongest Basic)	9.74	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	130.15 m³·mol^-1	Chemaxon
Polarizability	52.08 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 2

Structure for Formoterol glucuronide 2

Collision Cross Sections (CCS)