![13H-Cyclopenta[a]chrysene, D:C-friedo-B':A'-neogammacer-9(11)-en-12-one deriv.](/api/spectrum/Hpkhto6hJvg/structure.png?h=300&w=458 "13H-Cyclopenta[a]chrysene, D:C-friedo-B':A'-neogammacer-9(11)-en-12-one deriv.")
| SpectraBase Compound ID | L2qCihJu1pk |
|---|---|
| InChI | InChI=1S/C30H48O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-24,31H,9-16H2,1-8H3/t19-,20?,22?,23?,24-,27+,28-,29-,30-/m0/s1 |
| InChIKey | JTWWGTAUNWXXCI-CQGPHHEOSA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C30H48O2 |
| Exact Mass | 440.365431 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Hpkhto6hJvg |
|---|---|
| Name | 13H-Cyclopenta[A]chrysene, D:C-friedo-B':A'-neogammacer-9(11)-en-12-one deriv. |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.365430784 u |
| Formula | C30H48O2 |
| InChI | InChI=1S/C30H48O2/c1-18(2)19-9-12-23-28(19,6)15-16-29(7)20-10-11-22-26(3,4)24(31)13-14-27(22,5)21(20)17-25(32)30(23,29)8/h17-20,22-24,31H,9-16H2,1-8H3/t19-,20?,22?,23?,24-,27+,28-,29-,30-/m0/s1 |
| InChIKey | JTWWGTAUNWXXCI-CQGPHHEOSA-N |
| Molecular Weight | 440.712 g/mol |
| SMILES | C=12[C@@]3(C(C(C)(C)[C@](CC3)(O)[H])CCC2[C@@]2(CC[C@@]3(C([C@]2(C(C1)=O)C)CC[C@]3(C(C)C)[H])C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.869613 |