Metabolite 4-hydroxytamoxifen sulfate

Name

4-hydroxytamoxifen sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 467.577
Monoisotopic: 467.176643733

Chemical Formula

C₂₆H₂₉NO₅S

InChI Key

CFSXIBDXCWVFJR-QPLCGJKRSA-N

InChI

InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25-

IUPAC Name

{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid

SMILES

CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9105300000-281ce7bb2bcc359bf42a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ba-5309700000-11cec9cce23bb04aba8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-1109700000-b4c4362615744bf3ef89
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9403200000-cf93575ba75b88fde78f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-5009600000-b853a557623af5bb9b3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-ae75c5300c8843b97aca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-b90e032b849a3471ada2

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	233.6874331	predicted	DarkChem Lite v0.1.0
[M-H]-	206.20975	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.7983331	predicted	DarkChem Lite v0.1.0
[M+H]+	208.56775	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.8072331	predicted	DarkChem Lite v0.1.0
[M+Na]+	215.32918	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061123
ChemSpider: 30778630
ChEBI: 191734
ZINC: ZINC000095618865

Predicted Properties

Property	Value	Source
Water Solubility	0.000657 mg/mL	ALOGPS
logP	3.16	ALOGPS
logP	4.09	Chemaxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-2	Chemaxon
pKa (Strongest Basic)	8.76	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	76.07 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	140.4 m³·mol^-1	Chemaxon
Polarizability	50.99 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-hydroxytamoxifen sulfate

Structure for 4-hydroxytamoxifen sulfate

Collision Cross Sections (CCS)