Metabolite AMX

Name
AMX
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 507.325
Monoisotopic: 505.952445552
Chemical Formula
C16H12Cl2N4O7S2
InChI Key
UOJXCGAWGJWRNV-FMQUCBEESA-N
InChI
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+
IUPAC Name
4,5-dichloro-2-[(1E)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonic acid
SMILES
CC1=NN(C(=O)C1\N=N\C1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O)C1=CC(=CC=C1)S(O)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000l-2290400000-a35d2ed8c068537459fa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0004090000-aa6f11c93f368fb2981b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066r-0090560000-b6abba7c6ade476e7fb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0010090000-adde3bfc2f8999cdf000
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-0009680000-e83f9b3464036d248a33
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0379300000-bc01eae28bf71497ff02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9662000000-59ecf22afdc6cb30cd3e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.7041521
predicted
DarkChem Lite v0.1.0
[M-H]-202.33548
predicted
DeepCCS 1.0 (2019)
[M+H]+220.7669521
predicted
DarkChem Lite v0.1.0
[M+H]+204.73105
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.5615521
predicted
DarkChem Lite v0.1.0
[M+Na]+210.64357
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0037803
ChemSpider
151896
Wikipedia
AMX
Predicted Properties
PropertyValueSource
Water Solubility0.00818 mg/mLALOGPS
logP0.36ALOGPS
logP-1.2Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-3.1Chemaxon
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area166.13 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity112.01 m3·mol-1Chemaxon
Polarizability45.46 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon