Metabolite Hydroxylated N-acetyl desmethyl frovatriptan

Name
Hydroxylated N-acetyl desmethyl frovatriptan
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 289.3297
Monoisotopic: 289.142641489
Chemical Formula
C15H19N3O3
InChI Key
CDCOGHQILPZANE-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)
IUPAC Name
3-acetamido-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide
SMILES
CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000f-2590000000-db330d84efcd77bda8d3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-858556a0bcab88601e75
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9010000000-b79072a07217c13b5146
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfs-4090000000-41557c1d49d37f48ddb7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0230-0090000000-2eac51dd5fc59de1631b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ql-0690000000-69cd0bae4cabb6012dc1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-5490000000-f9ac74b057bc311702ef
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.8430069
predicted
DarkChem Lite v0.1.0
[M-H]-163.85289
predicted
DeepCCS 1.0 (2019)
[M+H]+177.4552069
predicted
DarkChem Lite v0.1.0
[M+H]+166.21089
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.6330069
predicted
DarkChem Lite v0.1.0
[M+Na]+172.619
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061151
ChemSpider
35031857
ChEBI
169696
Predicted Properties
PropertyValueSource
Water Solubility0.571 mg/mLALOGPS
logP0.9ALOGPS
logP-0.36Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.46Chemaxon
pKa (Strongest Basic)3.44Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area104.45 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity79.6 m3·mol-1Chemaxon
Polarizability31.19 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon