Dataset
Methotrexate
Chemical Information
| 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)/t13-/m0/s1 |
|---|---|
| SMILES | CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
| InChI Key | FBOZXECLQNJBKD-ZDUSSCGKSA-N |
| Molecular Formula | C20H22N8O5 |
| Exact Mass | 454.171 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-WANA044925AF82PH |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataPublished | 2023-08-13 |
| Related Molecule |
|
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |