| SpectraBase Compound ID | IQpgLQE18ve |
|---|---|
| InChI | InChI=1S/C16H17NO11/c18-9-3-7(8(17(26)27)4-10(9)19)1-2-13(21)28-12-6-16(25,15(23)24)5-11(20)14(12)22/h1-4,11-12,14,18-20,22,25H,5-6H2,(H,23,24)/b2-1+/t11-,12-,14-,16+/m1/s1 |
| InChIKey | JDPRJFIGTLIAAF-SAQLQTERSA-N |
| Mol Weight | 399.31 g/mol |
| Molecular Formula | C16H17NO11 |
| Exact Mass | 399.08016 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | D0zFyEh0tRN |
|---|---|
| Name | 2-Nitrochlorogenic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C16H17NO11 |
| InChI | InChI=1S/C16H17NO11/c18-9-3-7(8(17(26)27)4-10(9)19)1-2-13(21)28-12-6-16(25,15(23)24)5-11(20)14(12)22/h1-4,11-12,14,18-20,22,25H,5-6H2,(H,23,24)/b2-1+/t11-,12-,14-,16+/m1/s1 |
| InChIKey | JDPRJFIGTLIAAF-SAQLQTERSA-N |
| Molecular Weight | 399.308 g/mol |
| SMILES | Oc1cc(c(\C=C\C(O[C@]2([C@@]([C@@](C[C@](C2)(C(=O)O)O)(O)[H])(O)[H])[H])=O)cc1O)N(=O)=O |
| SPLASH | splash10-0fb9-9940000000-fd3500db6566e5a19a9e |
| Source of Spectrum | AT-42-3305-11 |
| Synonyms | (1S,3R,4R,5R)-3-[(E)-3-(4,5-dihydroxy-2-nitrophenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid (1S,3R,4R,5R)-3-[(E)-3-(4,5-dihydroxy-2-nitrophenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid (1S,3R,4R,5R)-3-[(E)-3-(4,5-dihydroxy-2-nitro-phenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid (1S,3R,4R,5R)-3-[(E)-3-[2-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid |
| Wiley ID | 855134 |