Metabolite Monohydroxy-melphalan

Name
Monohydroxy-melphalan
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 286.76
Monoisotopic: 286.1084202
Chemical Formula
C13H19ClN2O3
InChI Key
CPWJECQKVRUIOI-LBPRGKRZSA-N
InChI
InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1
IUPAC Name
(2S)-2-amino-3-{4-[(2-chloroethyl)(2-hydroxyethyl)amino]phenyl}propanoic acid
SMILES
N[C@@H](CC1=CC=C(C=C1)N(CCO)CCCl)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v4u-0090000000-e7c3cbd79bbccd7987fb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9050000000-558414ffa2ac53051be3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0090000000-98b2949ae4ec9cfce13b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-29abab0d02e044de0484
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-3950000000-22cc4a033879d20886e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ktf-0930000000-b75f5b8db853607cf119
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.84993
predicted
DeepCCS 1.0 (2019)
[M+H]+166.20795
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.3011
predicted
DeepCCS 1.0 (2019)
ChemSpider
9394962
ChEMBL
CHEMBL3544511
ZINC
ZINC000136826625
Predicted Properties
PropertyValueSource
logP-1.1Chemaxon
pKa (Strongest Acidic)2.56Chemaxon
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area86.79 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity75.18 m3·mol-1Chemaxon
Polarizability30.24 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon