| SpectraBase Compound ID | CRswywsJG74 |
|---|---|
| InChI | InChI=1S/C30H42O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-18,20,22-23H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,20+,22+,23-,27+,28+,29-,30+/m0/s1 |
| InChIKey | CBDYJCSZOXAWEV-PJIMQDOPSA-N |
| Mol Weight | 498.7 g/mol |
| Molecular Formula | C30H42O6 |
| Exact Mass | 498.298139 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1rZP3UQr7A |
|---|---|
| Name | lup-20(29)-en-3,6-dione-27,28-dioic acid |
| Appearance | amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H42O6 |
| InChI | InChI=1S/C30H42O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-18,20,22-23H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,20+,22+,23-,27+,28+,29-,30+/m0/s1 |
| InChIKey | CBDYJCSZOXAWEV-PJIMQDOPSA-N |
| Instrument Name | VG Quattro 5022 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np020007p |
| Molecular Weight | 498.660 g/mol |
| Optical Rotation | [a]D26 = +16.4 (c = 0.05, CHCl3) |
| SMILES | OC([C@]12[C@@]([C@@]3([C@](C(=O)O)([C@@]4(CC([C@]5(C(C(CC[C@@]5([C@]4(CC3)[H])C)=O)(C)C)[H])=O)C)CC1)[H])([C@@](CC2)(C(=C)C)[H])[H])=O |
| SPLASH | splash10-0aps-9720100000-629d1db2a314073640e8 |
| Source of Spectrum | G4-65-1054-5 |
| Wiley ID | 1883769 |