Metabolite O-demethylated formoterol (M1)

Name

O-demethylated formoterol (M1)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 330.384
Monoisotopic: 330.157957196

Chemical Formula

C₁₈H₂₂N₂O₄

InChI Key

AGNKCOPRTTVLOZ-UHFFFAOYSA-N

InChI

InChI=1S/C18H22N2O4/c1-12(8-13-2-5-15(22)6-3-13)19-10-18(24)14-4-7-17(23)16(9-14)20-11-21/h2-7,9,11-12,18-19,22-24H,8,10H2,1H3,(H,20,21)

IUPAC Name

N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

SMILES

CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(NC=O)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0319000000-fe9b81de016d6c9f7542
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bti-0693000000-df43d4140be35e81ba61
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0119000000-7c96af75d07adad12b0f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-5975000000-fe2f1fc6de7000fc917c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-1981000000-4d33d486df44b97a7f78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3690000000-35cf3192fc417cdf2f41

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.2035	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.5615	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.50713	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties