Metabolite Formoterol deformylated metabolite

Name

Formoterol deformylated metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GJY78AX70Q

CAS number

Not Available

Weight

Average: 316.401
Monoisotopic: 316.178692641

Chemical Formula

C₁₈H₂₄N₂O₃

InChI Key

AMISPUNGCBUARA-UHFFFAOYSA-N

InChI

InChI=1S/C18H24N2O3/c1-12(9-13-3-6-15(23-2)7-4-13)20-11-18(22)14-5-8-17(21)16(19)10-14/h3-8,10,12,18,20-22H,9,11,19H2,1-2H3

IUPAC Name

2-amino-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenol

SMILES

COC1=CC=C(CC(C)NCC(O)C2=CC(N)=C(O)C=C2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-1849000000-91f08ba02e86301f5508
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-0903000000-b39070dc002cd4375f3b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-3921000000-d82eb36af33f7bf3da6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ba-0931000000-f4b42877c571ab98af49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000w-1930000000-3f65b37f6e29197a71e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-1910000000-e8a43d401e9878344089

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.90428	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.26228	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.89722	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties