Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:13:55 UTC |
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Update Date | 2021-09-14 15:47:49 UTC |
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HMDB ID | HMDB0061034 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Metabolite M6 |
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Description | Metabolite M6 belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Metabolite M6 is a very strong basic compound (based on its pKa). |
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Structure | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12 InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25-,26+,27-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H42N4O4 |
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Average Molecular Weight | 522.6789 |
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Monoisotopic Molecular Weight | 522.320605852 |
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IUPAC Name | (2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid |
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Traditional Name | (2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25-,26+,27-/m1/s1 |
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InChI Key | MKMGKCALCCOODL-GVPWJHIJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Not Available |
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Direct Parent | Indanes |
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Alternative Parents | |
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Substituents | - Indane
- Aralkylamine
- N-alkylpiperazine
- Monocyclic benzene moiety
- 1,4-diazinane
- Piperazine
- 1,2-aminoalcohol
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Carboximidic acid
- Carboximidic acid derivative
- Secondary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Amine
- 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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Metabolite M6,1TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O | 3799.8 | Semi standard non polar | 33892256 | Metabolite M6,1TMS,isomer #2 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3845.7 | Semi standard non polar | 33892256 | Metabolite M6,1TMS,isomer #3 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3750.7 | Semi standard non polar | 33892256 | Metabolite M6,1TMS,isomer #4 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C | 3867.4 | Semi standard non polar | 33892256 | Metabolite M6,1TMS,isomer #5 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O | 3928.0 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3752.9 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #10 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C | 3873.8 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #2 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3667.2 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #3 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C | 3737.5 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #4 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O | 3814.9 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #5 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C | 3707.1 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #6 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3788.5 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #7 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3846.4 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #8 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3709.2 | Semi standard non polar | 33892256 | Metabolite M6,2TMS,isomer #9 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3789.2 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C | 3670.2 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #10 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3781.6 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #2 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3728.9 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #3 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3768.2 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #4 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3666.3 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #5 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C | 3729.7 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #6 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C | 3788.7 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #7 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3701.2 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #8 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C | 3770.9 | Semi standard non polar | 33892256 | Metabolite M6,3TMS,isomer #9 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3830.4 | Semi standard non polar | 33892256 | Metabolite M6,4TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3681.0 | Semi standard non polar | 33892256 | Metabolite M6,4TMS,isomer #2 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C)O[Si](C)(C)C | 3724.9 | Semi standard non polar | 33892256 | Metabolite M6,4TMS,isomer #3 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3772.0 | Semi standard non polar | 33892256 | Metabolite M6,4TMS,isomer #4 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C | 3735.3 | Semi standard non polar | 33892256 | Metabolite M6,4TMS,isomer #5 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3779.9 | Semi standard non polar | 33892256 | Metabolite M6,5TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3763.5 | Semi standard non polar | 33892256 | Metabolite M6,5TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 3347.0 | Standard non polar | 33892256 | Metabolite M6,5TMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C)[C@H]1CN([Si](C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 4596.0 | Standard polar | 33892256 | Metabolite M6,1TBDMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O | 3979.8 | Semi standard non polar | 33892256 | Metabolite M6,1TBDMS,isomer #2 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4027.5 | Semi standard non polar | 33892256 | Metabolite M6,1TBDMS,isomer #3 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 3933.6 | Semi standard non polar | 33892256 | Metabolite M6,1TBDMS,isomer #4 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C | 4033.6 | Semi standard non polar | 33892256 | Metabolite M6,1TBDMS,isomer #5 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O | 4126.4 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4117.9 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #10 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C | 4254.8 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #2 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4017.3 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #3 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C | 4095.1 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #4 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O | 4206.5 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #5 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4066.6 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #6 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4129.0 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #7 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4231.6 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #8 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4062.7 | Semi standard non polar | 33892256 | Metabolite M6,2TBDMS,isomer #9 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4190.8 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #1 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4174.9 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #10 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4364.0 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #2 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4245.1 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #3 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4367.1 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #4 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4160.8 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #5 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C | 4318.9 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #6 | CC(C)(C)N=C(O[Si](C)(C)C(C)(C)C)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C | 4381.6 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #7 | CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4216.8 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #8 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(=N[C@@H]1C2=CC=CC=C2C[C@@H]1O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4350.2 | Semi standard non polar | 33892256 | Metabolite M6,3TBDMS,isomer #9 | CC(C)(C)N=C(O)[C@H]1CN([Si](C)(C)C(C)(C)C)CCN1C[C@H](C[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H]1C2=CC=CC=C2C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4400.2 | Semi standard non polar | 33892256 |
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