| SpectraBase Compound ID | 8I9XAErW7DO |
|---|---|
| InChI | InChI=1S/C33H47N5O5/c1-4-21(3)29-33(43)38-18-12-11-17-28(38)32(42)35-26(16-8-6-7-13-23(39)5-2)30(40)36-27(31(41)37-29)19-22-20-34-25-15-10-9-14-24(22)25/h9-10,14-15,20-21,26-29,34H,4-8,11-13,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t21?,26-,27-,28+,29-/m0/s1 |
| InChIKey | BHYPIIUJEQHYIP-FFSUGSTCSA-N |
| Mol Weight | 593.8 g/mol |
| Molecular Formula | C33H47N5O5 |
| Exact Mass | 593.35772 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 48iYwvwpTk |
|---|---|
| Name | Apicidin A |
| Alternate Name(s) | (3S,6S,9S,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxidanylideneoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-6-(1H-indol-3-ylmethyl)-9-(6-ketooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinone (3S,6S,9S,12R)-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H47N5O5 |
| InChI | InChI=1S/C33H47N5O5/c1-4-21(3)29-33(43)38-18-12-11-17-28(38)32(42)35-26(16-8-6-7-13-23(39)5-2)30(40)36-27(31(41)37-29)19-22-20-34-25-15-10-9-14-24(22)25/h9-10,14-15,20-21,26-29,34H,4-8,11-13,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t21?,26-,27-,28+,29-/m0/s1 |
| InChIKey | BHYPIIUJEQHYIP-FFSUGSTCSA-N |
| Molecular Weight | 593.769 g/mol |
| SMILES | N1[C@](C(N[C@@](Cc2c[nH]c3c2cccc3)(C(N[C@](C(N2[C@@](C1=O)(CCCC2)[H])=O)(C(CC)C)[H])=O)[H])=O)(CCCCCC(=O)CC)[H] |
| SPLASH | splash10-001l-4944080000-66b4448f77f74980e9d0 |
| Source of Spectrum | J-67-822-1 |
| Wiley ID | 1569081 |