Metabolite alpha-hydroxysalmeterol

Name

alpha-hydroxysalmeterol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

VN3K2MKQ9C

CAS number

Not Available

Weight

Average: 431.565
Monoisotopic: 431.267173299

Chemical Formula

C₂₅H₃₇NO₅

InChI Key

PGRMEHUQIPZHKM-UHFFFAOYSA-N

InChI

InChI=1S/C25H37NO5/c27-19-22-17-21(12-13-24(22)29)25(30)18-26-14-6-1-2-7-15-31-16-8-11-23(28)20-9-4-3-5-10-20/h3-5,9-10,12-13,17,23,25-30H,1-2,6-8,11,14-16,18-19H2

IUPAC Name

4-(1-hydroxy-2-{[6-(4-hydroxy-4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol

SMILES

OCC1=C(O)C=CC(=C1)C(O)CNCCCCCCOCCCC(O)C1=CC=CC=C1

Reactions

Salmeterol

alpha-hydroxysalmeterol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-0920100000-b8f53f5c8b3742da2995
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-0508900000-8753468b45f60f9405cf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0019200000-43b496f3acac5aac574c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1229100000-f75221deeeadf37c3d0a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0540-1917200000-63e5fc125c68075b63fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-003r-2953100000-c4364b125c945371d859
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-4829000000-14c4c2b2024dff971573

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.1075025	predicted	DarkChem Lite v0.1.0
[M-H]-	203.19554	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.9778025	predicted	DarkChem Lite v0.1.0
[M+H]+	205.88416	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.6009025	predicted	DarkChem Lite v0.1.0
[M+Na]+	213.2812	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061045
ChemSpider: 171076
ChEBI: 168920

Predicted Properties

Property	Value	Source
Water Solubility	0.00468 mg/mL	ALOGPS
logP	2.36	ALOGPS
logP	2.38	Chemaxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	10.12	Chemaxon
pKa (Strongest Basic)	9.4	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	102.18 Å²	Chemaxon
Rotatable Bond Count	16	Chemaxon
Refractivity	123.91 m³·mol^-1	Chemaxon
Polarizability	50.35 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite alpha-hydroxysalmeterol

Structure for alpha-hydroxysalmeterol

Collision Cross Sections (CCS)