Metabolite Dihydroxy-melphalan

Name
Dihydroxy-melphalan
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 268.313
Monoisotopic: 268.142307132
Chemical Formula
C13H20N2O4
InChI Key
WHGUXSYETMNGJA-LBPRGKRZSA-N
InChI
InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1
IUPAC Name
(2S)-2-amino-3-{4-[bis(2-hydroxyethyl)amino]phenyl}propanoic acid
SMILES
N[C@@H](CC1=CC=C(C=C1)N(CCO)CCO)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ff0-0090000000-5c451f22d5535d8c0324
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0290000000-609628f11478d52fa408
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2090000000-06812b5e570e53dc0849
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gi-0090000000-565a8f1b8c0c88a35cf9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-6960000000-5c066b0d653ac4d26e7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-0950000000-c0f09519da271a47faca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.5534944
predicted
DarkChem Lite v0.1.0
[M-H]-160.21184
predicted
DeepCCS 1.0 (2019)
[M+H]+175.2003944
predicted
DarkChem Lite v0.1.0
[M+H]+162.56985
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.5182944
predicted
DarkChem Lite v0.1.0
[M+Na]+168.663
predicted
DeepCCS 1.0 (2019)
ChemSpider
137156
ChEMBL
CHEMBL3544512
Predicted Properties
PropertyValueSource
logP-2.5Chemaxon
pKa (Strongest Acidic)2.56Chemaxon
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.02 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity72.13 m3·mol-1Chemaxon
Polarizability28.98 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon