| SpectraBase Compound ID | 2YU5mzHST1R |
|---|---|
| InChI | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) |
| InChIKey | FBOZXECLQNJBKD-UHFFFAOYSA-N |
| Mol Weight | 454.45 g/mol |
| Molecular Formula | C20H22N8O5 |
| Exact Mass | 454.171316 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GWORBAJwR4y |
|---|---|
| Name | Methotrexat |
| CAS Registry Number | 59-05-2 |
| Classification | Pharmaceutical drug, cytostatic |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 454.171315835 u |
| Formula | C20H22N8O5 |
| InChI | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) |
| InChIKey | FBOZXECLQNJBKD-UHFFFAOYSA-N |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 454.447 g/mol |
| Nominal Mass | 454 u |
| Quality | 948 |
| SMILES | NC=1N=C(N=C2C1N=C(CN(C1=CC=C(C(NC(CCC(=O)O)C(=O)O)=O)C=C1)C)C=N2)N |
| SPLASH | splash10-003r-7900000000-d71d629a2f01c77cc774 |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | (2R)-2-[[4-[(2,4-Diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid |
| Technique | DI/MS |
| Wiley ID | DD2024_006327 |