Dataset
![molecular Image]()
Celecoxib; LC-ESI-QTOF; MS2; CE: Ramp 23.2-34.9 eV; R=35000; [M+H]+
Chemical Information
| InChI | InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) |
|---|---|
| SMILES | CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F |
| InChI Key | RZEKVGVHFLEQIL-UHFFFAOYSA-N |
| Molecular Formula | C17H14F3N3O2S |
| Exact Mass | 381.076 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU235606 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataPublished | 2019-05-30 |
| Related Molecule |
|
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| DB00482 | drugbank |
| CHEBI:41423 | chebi |
| CEL | rcsb_pdb |
| CHEMBL118 | chembl |
| 3708 | surechembl |
| 2662 | pubchem |
| JCX84Q7J1L | fdasrs |
| 2892 | gtopdb |
| PD000893 | probes_and_drugs |
| DIBBUL | CCDC |
| 153386 | brenda |
| 154370 | brenda |
| 1809 | brenda |
| 69450 | brenda |
| 83080 | brenda |
| HMDB0005014 | hmdb |
| 102792 | bindingdb |
| 102921 | bindingdb |
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| 51432472 | bindingdb |
| 51437439 | bindingdb |
| 51437463 | bindingdb |
| 51456451 | bindingdb |
| 51456459 | bindingdb |
| 51456460 | bindingdb |
| 51458881 | bindingdb |
| 51458957 | bindingdb |
| 51459009 | bindingdb |
| 51460804 | bindingdb |
| 51460823 | bindingdb |
| 51463536 | bindingdb |
| 51463543 | bindingdb |
| 51466394 | bindingdb |
| 51466402 | bindingdb |
| 51494101 | bindingdb |
| 51494121 | bindingdb |
| 51498174 | bindingdb |
| 51498184 | bindingdb |
| 51510512 | bindingdb |
| 51512167 | bindingdb |
| 51512175 | bindingdb |
| 51512188 | bindingdb |
| 51512189 | bindingdb |
| 51512195 | bindingdb |
| 51512208 | bindingdb |
| 51512240 | bindingdb |
| 51515420 | bindingdb |
| 51515427 | bindingdb |
| 51515435 | bindingdb |
| 51518209 | bindingdb |
| 51518213 | bindingdb |
| 51518338 | bindingdb |
| 51518351 | bindingdb |
| 51518372 | bindingdb |
| 51518419 | bindingdb |
| 51518446 | bindingdb |
| 51518470 | bindingdb |
| 51518489 | bindingdb |
| 51518522 | bindingdb |
| 51518593 | bindingdb |
| 51518757 | bindingdb |
| 51518765 | bindingdb |
| 51527321 | bindingdb |
| 51527324 | bindingdb |
| 51530296 | bindingdb |
| 51554406 | bindingdb |
| 51554409 | bindingdb |
| 51554412 | bindingdb |
| 51566020 | bindingdb |
| 51566023 | bindingdb |
| 51566045 | bindingdb |
| 51566066 | bindingdb |
| 51574581 | bindingdb |
| 51574594 | bindingdb |
| 51575926 | bindingdb |
| 51575952 | bindingdb |
| 51575957 | bindingdb |
| 53361 | bindingdb |
| 53398 | bindingdb |
| 60898 | bindingdb |
| 60905 | bindingdb |
| 795503 | bindingdb |
| 795504 | bindingdb |
| Molport-002-885-815 | molport |
| 568 | drugcentral |
| The data in this table is sourced from UniChem at EBI. | |