| SpectraBase Compound ID | 7gmk2odo4Ig |
|---|---|
| InChI | InChI=1S/C34H47NO12/c1-7-35(41)15-31(16-42-3)20(37)13-21(43-4)33-19-14-32(40)28(46-30(39)18-11-9-8-10-12-18)22(19)34(47-17(2)36,27(38)29(32)45-6)23(26(33)35)24(44-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-,35+/m1/s1 |
| InChIKey | ZNHYUXQGCMULHB-JBQXUWQLSA-N |
| Mol Weight | 661.7 g/mol |
| Molecular Formula | C34H47NO12 |
| Exact Mass | 661.309826 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2aOB3uRC7y1 |
|---|---|
| Name | Aconitine - N-oxide |
| Comments | Removed - expert review: contamination (CH2Cl2); A corrected record has been addded having SpectrumID: 1821056 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C34H47NO12 |
| InChI | InChI=1S/C34H47NO12/c1-7-35(41)15-31(16-42-3)20(37)13-21(43-4)33-19-14-32(40)28(46-30(39)18-11-9-8-10-12-18)22(19)34(47-17(2)36,27(38)29(32)45-6)23(26(33)35)24(44-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-,35+/m1/s1 |
| InChIKey | ZNHYUXQGCMULHB-JBQXUWQLSA-N |
| Molecular Weight | 661.745 g/mol |
| SMILES | O[C@@]1(C[C@@]([C@@]23[C@]4([C@@]1(C[N@@+]([C@@]2([C@@]([C@@]1([C@@]2([C@]3(C[C@]([C@]([C@@]1(O)[H])(OC)[H])([C@@]2(OC(=O)c1ccccc1)[H])O)[H])[H])OC(=O)C)([C@@]4(OC)[H])[H])[H])([O-])CC)COC)[H])(OC)[H])[H] |
| SPLASH | splash10-053r-9300000000-cd5ca6d99e77683a01c5 |
| Source of Spectrum | G4-58-931-1 |
| Wiley ID | 1605942 |