Reserpine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00161
Dataset description:
This MassBank record with Accession MSBNK-Washington_State_Univ-BML00161 contains the MS2 mass spectrum of Reserpine with the InChIkey QEVHRUUCFGRFIF-MDEJGZGSSA-N.
Source: Reserpine
Chemical Info
| InChI | InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 |
|---|---|
| SMILES | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| InChI Key | QEVHRUUCFGRFIF-MDEJGZGSSA-N |
| Molecular Formula | C33H40N2O9 |
| Exact Mass | 608.273 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-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | 176e1cc2-5ad6-4c6e-bac2-8c2229768e8c |
| Package id | msbnk-washington_state_univ-bml00161 |
| Resource type | HTML |
| State | active |