![3,22-Diisopropyl-6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37-hexacosahydrodicyclohepta[b,r][1,4,17,20]tetrazacyclocontine](/api/spectrum/HkxqE4TZSW6/structure.png?h=300&w=458 "3,22-Diisopropyl-6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37-hexacosahydrodicyclohepta[b,r][1,4,17,20]tetrazacyclocontine")
| SpectraBase Compound ID | Aynawe7mjQj |
|---|---|
| InChI | InChI=1S/C44H72N4/c1-37(2)39-25-29-41-42(30-26-39)46-34-22-18-14-10-6-8-12-16-20-24-36-48-44-32-28-40(38(3)4)27-31-43(44)47-35-23-19-15-11-7-5-9-13-17-21-33-45-41/h25-32,37-38,45,48H,5-24,33-36H2,1-4H3/b46-42+,47-43+ |
| InChIKey | MSKNRAMMKOYOGB-JPFAOKFLSA-N |
| Mol Weight | 657.1 g/mol |
| Molecular Formula | C44H72N4 |
| Exact Mass | 656.575698 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HkxqE4TZSW6 |
|---|---|
| Name | 3,22-Diisopropyl-6,7,8,9,10,11,12,13,14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37-hexacosahydrodicyclohepta[b,r][1,4,17,20]tetrazacyclocontine |
| Comments | Note: The molecular formula of the structure shown is C44H72N4 - which differs from the formula reported for the mass spectrum (C44H70N4) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C44H70N4 |
| InChI | InChI=1S/C44H72N4/c1-37(2)39-25-29-41-42(30-26-39)46-34-22-18-14-10-6-8-12-16-20-24-36-48-44-32-28-40(38(3)4)27-31-43(44)47-35-23-19-15-11-7-5-9-13-17-21-33-45-41/h25-32,37-38,45,48H,5-24,33-36H2,1-4H3/b46-42+,47-43+ |
| InChIKey | MSKNRAMMKOYOGB-JPFAOKFLSA-N |
| Molecular Weight | 657.088 g/mol |
| SMILES | N1CCCCCCCCCCCC\N=C\2C(=CC=C(C=C2)C(C)C)NCCCCCCCCCCCC\N=C/2C=CC(C(C)C)=CC=C12 |
| SPLASH | splash10-0uk9-0000901000-7ee193e4ec78bdae9de5 |
| Source of Spectrum | H1-40-921-4 |
| Wiley ID | 756983 |