Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 06:58:22 UTC |
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Update Date | 2021-09-26 23:01:11 UTC |
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HMDB ID | HMDB0250002 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate |
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Description | N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}methoxycarboximidic acid belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}methoxycarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl n-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1 InChI=1S/C18H20N4O6/c1-24-12-7-11(8-13(25-2)17(12)26-3)10-28-16-6-5-15-19-14(9-22(15)21-16)20-18(23)27-4/h5-9H,10H2,1-4H3,(H,20,23) |
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Synonyms | Value | Source |
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N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}methoxycarboximidate | Generator | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamic acid | Generator | Methyl 6-(3,4,5-trimethoxybenzyloxy)imidazo(1,2-b)pyridazin-2-ylcarbamate | MeSH |
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Chemical Formula | C18H20N4O6 |
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Average Molecular Weight | 388.38 |
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Monoisotopic Molecular Weight | 388.13828438 |
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IUPAC Name | methyl N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}carbamate |
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Traditional Name | methyl N-{6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl}carbamate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)NC1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1 |
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InChI Identifier | InChI=1S/C18H20N4O6/c1-24-12-7-11(8-13(25-2)17(12)26-3)10-28-16-6-5-15-19-14(9-22(15)21-16)20-18(23)27-4/h5-9H,10H2,1-4H3,(H,20,23) |
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InChI Key | UMSHZWFCVXIDEO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- N-substituted imidazole
- Imidolactam
- Pyridazine
- Azole
- Heteroaromatic compound
- Imidazole
- Carbamic acid ester
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 184.549 | 30932474 | DeepCCS | [M-H]- | 182.191 | 30932474 | DeepCCS | [M-2H]- | 216.478 | 30932474 | DeepCCS | [M+Na]+ | 191.706 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TMS,isomer #1 | COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C | 3161.7 | Semi standard non polar | 33892256 | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TMS,isomer #1 | COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C | 3409.7 | Standard non polar | 33892256 | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TMS,isomer #1 | COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C | 4945.1 | Standard polar | 33892256 | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TBDMS,isomer #1 | COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C(C)(C)C | 3381.2 | Semi standard non polar | 33892256 | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TBDMS,isomer #1 | COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C(C)(C)C | 3577.7 | Standard non polar | 33892256 | Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate,1TBDMS,isomer #1 | COC(=O)N(C1=CN2N=C(OCC3=CC(OC)=C(OC)C(OC)=C3)C=CC2=N1)[Si](C)(C)C(C)(C)C | 4838.9 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0905000000-055c1d2f0294c02cc950 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 10V, Positive-QTOF | splash10-000i-0209000000-713821313e276785beba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 20V, Positive-QTOF | splash10-053i-0309000000-03998404f33dadfae255 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 40V, Positive-QTOF | splash10-00b9-0964000000-2af92bf80ef6bcab2f6a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 10V, Negative-QTOF | splash10-004r-0309000000-48d9381a02b088d53c6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 20V, Negative-QTOF | splash10-004i-1209000000-5a85678432f866926f21 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl N-[6-[(3,4,5-trimethoxyphenyl)methoxy]imidazo[1,2-b]pyridazin-2-yl]carbamate 40V, Negative-QTOF | splash10-004i-0903000000-67a81152de5b5a38fca8 | 2021-10-12 | Wishart Lab | View Spectrum |
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