Paclitaxel
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00537
Dataset description:
This MassBank record with Accession MSBNK-Fiocruz-FIO00537 contains the MS2 mass spectrum of Paclitaxel with the InChIkey RCINICONZNJXQF-VAZQATRQSA-N.
Source: Paclitaxel
Chemical Info
| InChI | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 |
|---|---|
| SMILES | C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O |
| InChI Key | RCINICONZNJXQF-VAZQATRQSA-N |
| Molecular Formula | C47H51NO14 |
| Exact Mass | 853.331 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) |
| Id | 60db2ac1-15ed-4ad0-9a62-7a7ef4c42178 |
| Package id | msbnk-fiocruz-fio00537 |
| Resource type | HTML |
| State | active |