Metabolite KMD-3295

Name
KMD-3295
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Q4ZA32SEES
CAS number
Not Available
Weight
Average: 507.51
Monoisotopic: 507.198105503
Chemical Formula
C25H28F3N3O5
InChI Key
ICYMBECDZHEPSC-MRXNPFEDSA-N
InChI
InChI=1S/C25H28F3N3O5/c1-16(30-8-11-35-20-4-2-3-5-21(20)36-15-25(26,27)28)12-17-13-18-6-9-31(10-7-22(32)33)23(18)19(14-17)24(29)34/h2-6,9,13-14,16,30H,7-8,10-12,15H2,1H3,(H2,29,34)(H,32,33)/t16-/m1/s1
IUPAC Name
3-{7-carbamoyl-5-[(2R)-2-({2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl}amino)propyl]-1H-indol-1-yl}propanoic acid
SMILES
C[C@H](CC1=CC2=C(N(CCC(O)=O)C=C2)C(=C1)C(N)=O)NCCOC1=CC=CC=C1OCC(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0039110000-7df6ad94075d8843d743
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0536-1190720000-f1251b8152a52d211dc3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ry-0011900000-13e1d7894ee8ab8ceae3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0nnc-2069710000-7ed37f3e5a36342336fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0294410000-b324b9a04b01504440b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-4163900000-74f9c8be36db35de19c6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-205.00711
predicted
DeepCCS 1.0 (2019)
[M+H]+207.40268
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.3152
predicted
DeepCCS 1.0 (2019)
ChemSpider
52083681
Predicted Properties
PropertyValueSource
logP1.09Chemaxon
pKa (Strongest Acidic)3.99Chemaxon
pKa (Strongest Basic)9.55Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area115.81 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity126.79 m3·mol-1Chemaxon
Polarizability49.71 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon