| SpectraBase Compound ID | KNyvwLwhIUp |
|---|---|
| InChI | InChI=1S/C74H89NO8/c1-69(2,3)56-28-44-22-45-29-57(70(4,5)6)33-49(64(45)77)25-54-38-61(74(16,17)18)39-55-27-51-35-59(72(10,11)12)31-47(66(51)79)23-46-30-58(71(7,8)9)34-50(65(46)78)26-53-37-60(73(13,14)15)36-52(24-48(32-56)63(44)76)67(53)82-40-42-20-19-21-43(41-83-68(54)55)62(42)75(80)81/h19-21,28-39,76-79H,22-27,40-41H2,1-18H3 |
| InChIKey | LWLZFDOCNNFPRW-UHFFFAOYSA-N |
| Mol Weight | 1120.5 g/mol |
| Molecular Formula | C74H89NO8 |
| Exact Mass | 1119.658819 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9kQuzjvqADs |
|---|---|
| Name | A,D-bridged nitrocalixarene |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C74H89NO8 |
| InChI | InChI=1S/C74H89NO8/c1-69(2,3)56-28-44-22-45-29-57(70(4,5)6)33-49(64(45)77)25-54-38-61(74(16,17)18)39-55-27-51-35-59(72(10,11)12)31-47(66(51)79)23-46-30-58(71(7,8)9)34-50(65(46)78)26-53-37-60(73(13,14)15)36-52(24-48(32-56)63(44)76)67(53)82-40-42-20-19-21-43(41-83-68(54)55)62(42)75(80)81/h19-21,28-39,76-79H,22-27,40-41H2,1-18H3 |
| InChIKey | LWLZFDOCNNFPRW-UHFFFAOYSA-N |
| Molecular Weight | 1120.525 g/mol |
| SMILES | Oc1c2Cc3c4c(Cc5c(c(Cc6c(c(Cc7c(c(Cc8c(c(Cc1cc(c2)C(C)(C)C)cc(c8)C(C)(C)C)O)cc(c7)C(C)(C)C)OCc1c(N(=O)=O)c(CO4)ccc1)cc(c6)C(C)(C)C)O)cc(c5)C(C)(C)C)O)cc(c3)C(C)(C)C |
| SPLASH | splash10-00di-0500000009-44b4bdbc5a35854c4180 |
| Source of Spectrum | F-52-10881-1 |
| Synonyms | 5,11,17,23,29,35-hexa-tert-butyl-48-nitro-38,46-dioxanonacyclo[17.17.11.1(3,7).1(9,13).1(21,25).1(27,31).1(40,44).0(15,47).0(33,37)]dopentaconta-1(37),3,5,7(52),9,11,13(51),15,17,19(47),21(50),22,24,27(49),28,30,33,35,40,42,44(48)-henicosaene-49,50,51,52-tetrol |
| Wiley ID | 798071 |