Metabolite Tamoxifen Metabolite E Glucuronide

Name

Tamoxifen Metabolite E Glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 476.525
Monoisotopic: 476.183503242

Chemical Formula

C₂₈H₂₈O₇

InChI Key

QGIQXZPKSNWBDZ-ZXFWNNKPSA-N

InChI

InChI=1S/C28H28O7/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(16-14-19)34-28-25(31)23(29)24(30)26(35-28)27(32)33/h3-16,23-26,28-31H,2H2,1H3,(H,32,33)/b22-21-/t23-,24-,25+,26-,28?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=CC=C1

Reactions

Tamoxifen

N-Desmethyltamoxifen

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0429700000-ab7eeeace1925263c490
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0846900000-1e259ec2106e5b7d3807
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002k-4667900000-3828b8f3d348b6d67531
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0559500000-1fcc43521dd8bc6385f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o3-2918100000-120d7a4e47753c7ad649
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0293200000-29fb30058a70d484046e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.25621	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.0811	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.68692	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0261 mg/mL	ALOGPS
logP	4.1	ALOGPS
logP	4.24	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.23	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	116.45 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	137.94 m³·mol^-1	Chemaxon
Polarizability	50.08 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Tamoxifen Metabolite E Glucuronide

Structure for Tamoxifen Metabolite E Glucuronide

Collision Cross Sections (CCS)