| SpectraBase Compound ID | 2TpEQsIEaW5 |
|---|---|
| InChI | InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 |
| InChIKey | PZNPHSFXILSZTM-JUGSJECZSA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C27H44O4 |
| Exact Mass | 432.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GPlXPbm0voZ |
|---|---|
| Name | Neochlorogenin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.323959893 u |
| Formula | C27H44O4 |
| InChI | InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 |
| InChIKey | PZNPHSFXILSZTM-JUGSJECZSA-N |
| Molecular Weight | 432.645 g/mol |
| SMILES | [C@]12(O[C@]3(C[C@@]4([C@@]([C@]3([C@@]2(C)[H])[H])(CC[C@@]2([C@@]3([C@@]([C@](C[C@@]42[H])(O)[H])(C[C@](CC3)(O)[H])[H])C)[H])C)[H])[H])OC[C@@](CC1)(C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.966262 |