| SpectraBase Compound ID | 3JL7OsUxrm2 |
|---|---|
| InChI | InChI=1S/C33H45N5O8/c1-19(2)26-32(44)37-18-8-11-24(37)30(42)36-16-6-4-9-23(36)31(43)38-17-7-5-10-25(38)33(45)46-20(3)27(29(41)34-26)35-28(40)21-12-14-22(39)15-13-21/h12-15,19-20,23-27,39H,4-11,16-18H2,1-3H3,(H,34,41)(H,35,40)/t20-,23+,24+,25+,26+,27+/m1/s1 |
| InChIKey | RQAOOOGBRZTWIS-VUXQNLRASA-N |
| Mol Weight | 639.8 g/mol |
| Molecular Formula | C33H45N5O8 |
| Exact Mass | 639.326813 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Ary0wAY5vBs |
|---|---|
| Name | Petrosifungin B |
| Appearance | White amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H45N5O8 |
| InChI | InChI=1S/C33H45N5O8/c1-19(2)26-32(44)37-18-8-11-24(37)30(42)36-16-6-4-9-23(36)31(43)38-17-7-5-10-25(38)33(45)46-20(3)27(29(41)34-26)35-28(40)21-12-14-22(39)15-13-21/h12-15,19-20,23-27,39H,4-11,16-18H2,1-3H3,(H,34,41)(H,35,40)/t20-,23+,24+,25+,26+,27+/m1/s1 |
| InChIKey | RQAOOOGBRZTWIS-VUXQNLRASA-N |
| Instrument Name | Finnigan MAT 8200 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np034015x |
| Molecular Weight | 639.750 g/mol |
| Optical Rotation | [a]D25 = -37.9 (c = 0.5, MeOH) |
| Reported Formula | C33H45N5O8 |
| SMILES | N1[C@](C(N2CCC[C@]2(C(N2[C@](C(N3[C@](C(O[C@@]([C@@](C1=O)(NC(c1ccc(cc1)O)=O)[H])(C)[H])=O)(CCCC3)[H])=O)(CCCC2)[H])=O)[H])=O)(C(C)C)[H] |
| SPLASH | splash10-00di-0910000000-345a63e0ffc2de9b0c2e |
| Source of Spectrum | G4-67-315-2 |
| Wiley ID | 1881700 |