Metabolite O-demethylated formoterol (M1) glucuronide 1

Name
O-demethylated formoterol (M1) glucuronide 1
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 506.508
Monoisotopic: 506.190045174
Chemical Formula
C24H30N2O10
InChI Key
ZDBHVBYINGBEBC-WMPQQCGFSA-N
InChI
InChI=1S/C24H30N2O10/c1-12(25-10-18(29)14-4-7-17(28)16(9-14)26-11-27)8-13-2-5-15(6-3-13)35-24-21(32)19(30)20(31)22(36-24)23(33)34/h2-7,9,11-12,18-22,24-25,28-32H,8,10H2,1H3,(H,26,27)(H,33,34)/t12?,18?,19-,20-,21+,22-,24?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-[4-(2-{[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino}propyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(CC1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)NCC(O)C1=CC(NC=O)=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-06w9-0904120000-a1a9243146bab7e5623e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-06vi-0906140000-a33cb29bb9bbe165b740
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03gi-0917110000-5fb27928e41bf4d03da8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-3719310000-ca70ac212e0111a953d1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-029b-0947710000-b7e33f4f9e6fc085f761
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-0129210000-2a4d855a8a1aa561afa7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.0034
predicted
DeepCCS 1.0 (2019)
[M+H]+207.8283
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.43411
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.23 mg/mLALOGPS
logP0.1ALOGPS
logP-2.5Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.98Chemaxon
pKa (Strongest Basic)9.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area198.04 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity125.4 m3·mol-1Chemaxon
Polarizability50.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon