Metabolite Tamoxifen Glucuronides

Name
Tamoxifen Glucuronides
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 549.62
Monoisotopic: 549.236267091
Chemical Formula
C31H35NO8
InChI Key
HSQYCNXRYHIGKV-OCOZRVBESA-N
InChI
InChI=1S/C31H35NO8/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)38-18-17-32-2)21-11-15-23(16-12-21)39-31-28(35)26(33)27(34)29(40-31)30(36)37/h4-16,26-29,31-35H,3,17-18H2,1-2H3,(H,36,37)/b25-24+
IUPAC Name
3,4,5-trihydroxy-6-{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}oxane-2-carboxylic acid
SMILES
CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zmi-5725490000-a980432da6391cd3d9b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-009t-0112940000-7e409225efe39665db42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00vi-2319330000-8ee07fdc5c01c2b9b10d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-2202910000-e515bfd45353f14de6f7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5c-5621900000-cfb5b8b4ba9e591a0929
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0009310000-339180c4e3f265047636
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.48335
predicted
DeepCCS 1.0 (2019)
[M+H]+221.8789
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.96582
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0156 mg/mLALOGPS
logP3.23ALOGPS
logP1.24Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.93Chemaxon
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area137.71 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity157.13 m3·mol-1Chemaxon
Polarizability59.36 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon