| SpectraBase Compound ID | 64I8JZ0uPa2 |
|---|---|
| InChI | InChI=1S/C45H46BrN5O14/c1-23(2)51(24(3)52)22-42(58)49-36(15-31-17-40(63-27(6)55)43(65-29(8)57)41(18-31)64-28(7)56)45(60)50-37(19-32-21-48-35-20-33(46)10-11-34(32)35)44(59)47-14-13-30-9-12-38(61-25(4)53)39(16-30)62-26(5)54/h9-18,20-21,23,37,48H,19,22H2,1-8H3,(H,47,59)(H,49,58)(H,50,60)/b14-13+,36-15- |
| InChIKey | ZADOVYMMTQZUSX-IEYZOPTHSA-N |
| Mol Weight | 960.8 g/mol |
| Molecular Formula | C45H46BrN5O14 |
| Exact Mass | 959.222464 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | ENMVrX2cp2q |
|---|---|
| Name | Hexaacetylcelenamide B |
| Alternate Name(s) | 2,6-bis(acetyloxy)-4-[(1Z)-2-[(1-{[(E)-2-[3,4-bis(acetyloxy)phenyl]ethenyl]carbamoyl}-2-(6-bromo-1H-indol-3-yl)ethyl)carbamoyl]-2-{2-[N-(propan-2-yl)acetamido]acetamido}eth-1-en-1-yl]phenyl acetate |
| CAS Registry Number | 74144-17-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C45H46BrN5O14 |
| InChI | InChI=1S/C45H46BrN5O14/c1-23(2)51(24(3)52)22-42(58)49-36(15-31-17-40(63-27(6)55)43(65-29(8)57)41(18-31)64-28(7)56)45(60)50-37(19-32-21-48-35-20-33(46)10-11-34(32)35)44(59)47-14-13-30-9-12-38(61-25(4)53)39(16-30)62-26(5)54/h9-18,20-21,23,37,48H,19,22H2,1-8H3,(H,47,59)(H,49,58)(H,50,60)/b14-13+,36-15- |
| InChIKey | ZADOVYMMTQZUSX-IEYZOPTHSA-N |
| Molecular Weight | 960.788 g/mol |
| SMILES | N(C(\C(=C\c1cc(c(c(OC(=O)C)c1)OC(=O)C)OC(=O)C)NC(CN(C(=O)C)C(C)C)=O)=O)C(Cc1c[nH]c2c1ccc(c2)Br)C(N\C=C\c1cc(OC(=O)C)c(cc1)OC(=O)C)=O |
| SPLASH | splash10-0f6x-3910000000-0b5e529d18efc8f9bf9b |
| Source of Spectrum | J-45-3690-0 |
| Wiley ID | 1418269 |