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 21:58:51 UTC |
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Update Date | 2021-09-26 23:16:57 UTC |
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HMDB ID | HMDB0259416 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- |
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Description | N-[(1-{[2-(diethylamino)ethyl]amino}-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl]carboximidic acid belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that are sulfur atom replaces the oxygen atom. Based on a literature review very few articles have been published on N-[(1-{[2-(diethylamino)ethyl]amino}-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl]carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Formamide, n-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9h-thioxanthen-4-yl)methyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 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 | CCN(CC)CCNC1=C2C(=O)C3=C(SC2=C(CN=CO)C=C1)C=CC(OC)=C3 InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26) |
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Synonyms | Value | Source |
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N-[(1-{[2-(diethylamino)ethyl]amino}-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl]carboximidate | Generator |
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Chemical Formula | C22H27N3O3S |
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Average Molecular Weight | 413.54 |
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Monoisotopic Molecular Weight | 413.177312915 |
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IUPAC Name | N-[(1-{[2-(diethylamino)ethyl]amino}-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl]carboximidic acid |
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Traditional Name | N-[(1-{[2-(diethylamino)ethyl]amino}-7-methoxy-9-oxothioxanthen-4-yl)methyl]carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CCN(CC)CCNC1=C2C(=O)C3=C(SC2=C(CN=CO)C=C1)C=CC(OC)=C3 |
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InChI Identifier | InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26) |
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InChI Key | GWLFIMOOGVXSMZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that are sulfur atom replaces the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiochromenes |
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Sub Class | Not Available |
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Direct Parent | Thiochromenes |
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Alternative Parents | |
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Substituents | - Thiochromene
- 1-benzothiopyran
- Benzothiopyran
- Anisole
- Alkyl aryl ether
- Secondary aliphatic/aromatic amine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Secondary amine
- Ether
- Carboxylic acid derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-,2TMS,isomer #1 | CCN(CC)CCN(C1=CC=C(CN=CO[Si](C)(C)C)C2=C1C(=O)C1=CC(OC)=CC=C1S2)[Si](C)(C)C | 3414.9 | Semi standard non polar | 33892256 | Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-,2TMS,isomer #1 | CCN(CC)CCN(C1=CC=C(CN=CO[Si](C)(C)C)C2=C1C(=O)C1=CC(OC)=CC=C1S2)[Si](C)(C)C | 3327.0 | Standard non polar | 33892256 | Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-,2TMS,isomer #1 | CCN(CC)CCN(C1=CC=C(CN=CO[Si](C)(C)C)C2=C1C(=O)C1=CC(OC)=CC=C1S2)[Si](C)(C)C | 4275.7 | Standard polar | 33892256 | Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-,2TBDMS,isomer #1 | CCN(CC)CCN(C1=CC=C(CN=CO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC(OC)=CC=C1S2)[Si](C)(C)C(C)(C)C | 3757.3 | Semi standard non polar | 33892256 | Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-,2TBDMS,isomer #1 | CCN(CC)CCN(C1=CC=C(CN=CO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC(OC)=CC=C1S2)[Si](C)(C)C(C)(C)C | 3604.0 | Standard non polar | 33892256 | Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)-,2TBDMS,isomer #1 | CCN(CC)CCN(C1=CC=C(CN=CO[Si](C)(C)C(C)(C)C)C2=C1C(=O)C1=CC(OC)=CC=C1S2)[Si](C)(C)C(C)(C)C | 4349.6 | 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 - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-6209000000-76f6c6fc3f3dc80f45ef | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 45V, Positive-QTOF | splash10-0udi-1910000000-0de89a1f460bd072260f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 30V, Positive-QTOF | splash10-0udi-0900000000-6df2f46d3eb9b2e77ea3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 60V, Positive-QTOF | splash10-0udi-3910000000-faac080fd90a06d5ec82 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 15V, Positive-QTOF | splash10-0ik9-0700900000-cdb6b3de9261e9157635 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 75V, Positive-QTOF | splash10-0uk9-7940000000-09384da92cac99c8d0be | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 90V, Positive-QTOF | splash10-0fk9-9770000000-dbc026e98daee869b779 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 10V, Positive-QTOF | splash10-001i-0109100000-25fe11448abc2a35cfa1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 20V, Positive-QTOF | splash10-0udi-2639000000-e13dd72fb220396f9298 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 40V, Positive-QTOF | splash10-0v4r-9475000000-8bc752e56c31e1460b1f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 10V, Negative-QTOF | splash10-03di-6006900000-21cae6f937f65d058f5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 20V, Negative-QTOF | splash10-0006-9006200000-72339d2284240cb8c418 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Formamide, N-((1-((2-(diethylamino)ethyl)amino)-7-methoxy-9-oxo-9H-thioxanthen-4-yl)methyl)- 40V, Negative-QTOF | splash10-002f-9000000000-3fe9967885a190bd88be | 2016-08-03 | Wishart Lab | View Spectrum |
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