| SpectraBase Compound ID | CDzeBpGdKE7 |
|---|---|
| InChI | InChI=1S/C39H48ClN4.ClH/c1-3-37-15-8-21-44(25-40)22-18-39(17-16-37)33(36(37)44)29-23-26(11-12-30(29)41-39)32-24-38(4-2)14-7-19-42-20-13-28-27-9-5-6-10-31(27)43(32)34(28)35(38)42;/h5-7,9-12,14,23,32-33,35-36,41H,3-4,8,13,15-22,24-25H2,1-2H3;1H/q+1;/p-1/t32?,33-,35?,36+,37?,38-,39-,44+;/m0./s1 |
| InChIKey | FBNLECKYUQXMEU-YSUYPQNZSA-M |
| Mol Weight | 643.7 g/mol |
| Molecular Formula | C39H48Cl2N4 |
| Exact Mass | 642.325603 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IfzdYqQBSJd |
|---|---|
| Name | Chloromethyl-celastromelidinium-chloride |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C39H48Cl2N4 |
| InChI | InChI=1S/C39H48ClN4.ClH/c1-3-37-15-8-21-44(25-40)22-18-39(17-16-37)33(36(37)44)29-23-26(11-12-30(29)41-39)32-24-38(4-2)14-7-19-42-20-13-28-27-9-5-6-10-31(27)43(32)34(28)35(38)42;/h5-7,9-12,14,23,32-33,35-36,41H,3-4,8,13,15-22,24-25H2,1-2H3;1H/q+1;/p-1/t32?,33-,35?,36+,37?,38-,39-,44+;/m0./s1 |
| InChIKey | FBNLECKYUQXMEU-YSUYPQNZSA-M |
| Molecular Weight | 643.747 g/mol |
| SMILES | [Cl-].N1[C@]23[C@@](c4cc(ccc14)C1[n]4c5c(CCN6C5[C@](C=CC6)(CC)C1)c1c4cccc1)([C@]1([N@@+](CC2)(CCCC1(CC3)CC)CCl)[H])[H] |
| SPLASH | splash10-0zg0-3090060000-7d30d09ec06940cb0bfd |
| Source of Spectrum | G4-54-378-12 |
| Wiley ID | 1701990 |