| SpectraBase Compound ID | EB8RzO8VXNA |
|---|---|
| InChI | InChI=1S/C38H46N4/c1-3-36-16-9-22-40-24-20-38(19-18-36)32(34(36)40)28-12-6-8-14-30(28)42(38)31-25-37(4-2)17-10-21-39-23-15-27-26-11-5-7-13-29(26)41(31)33(27)35(37)39/h5-8,10-14,17,31-32,34-35H,3-4,9,15-16,18-25H2,1-2H3/t31?,32-,34+,35+,36?,37-,38-/m0/s1 |
| InChIKey | RPZPFKDRUQVRGO-JEAAGWIGSA-N |
| Mol Weight | 558.8 g/mol |
| Molecular Formula | C38H46N4 |
| Exact Mass | 558.372247 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JaLX1Brn1sy |
|---|---|
| Name | Celastromeline |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C38H46N4 |
| InChI | InChI=1S/C38H46N4/c1-3-36-16-9-22-40-24-20-38(19-18-36)32(34(36)40)28-12-6-8-14-30(28)42(38)31-25-37(4-2)17-10-21-39-23-15-27-26-11-5-7-13-29(26)41(31)33(27)35(37)39/h5-8,10-14,17,31-32,34-35H,3-4,9,15-16,18-25H2,1-2H3/t31?,32-,34+,35+,36?,37-,38-/m0/s1 |
| InChIKey | RPZPFKDRUQVRGO-JEAAGWIGSA-N |
| Molecular Weight | 558.814 g/mol |
| SMILES | c12[n]3C(C[C@]4([C@@]1(N(CCc2c1c3cccc1)CC=C4)[H])CC)N1[C@]23[C@@]([C@@]4(C(CC3)(CCCN4CC2)CC)[H])([H])c2c1cccc2 |
| SPLASH | splash10-0zfs-0395510000-df238cdb9d2caddb3ee4 |
| Source of Spectrum | X2-54-379-7 |
| Wiley ID | 1603924 |