SpectraBase Compound ID | 5HugKqVkkMs |
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InChI | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 |
InChIKey | MXYATHGRPJZBNA-KRFUXDQASA-N |
Mol Weight | 302.46 g/mol |
Molecular Formula | C20H30O2 |
Exact Mass | 302.22458 g/mol |
SpectraBase Spectrum ID | By69DL1WlgQ |
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Name | Isopimarsaeure |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 302.224580204 u |
Formula | C20H30O2 |
InChI | InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 |
InChIKey | MXYATHGRPJZBNA-KRFUXDQASA-N |
SMILES | C(=O)([C@]1([C@]2([C@@]([C@@]3(C(=CC2)C[C@](CC3)(C=C)C)[H])(CCC1)C)[H])C)O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955466 |