2-{(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[E]isoindol-2-yl}pentanedioic acid
2-{(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[E]isoindol-2-yl}pentanedioic acid Structure
Systematic / IUPAC Name: 2-{(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[E]isoindol-2-yl}pentanedioic acid
ID: Reference7725
Other Names: Pentanedioic acid, 2-((4S,5S,5aS,9aS)-1,3,4,5,5a,6,7,8,9,9a-decahydro-4-methoxy-6,6,9a-trimethyl-1-oxo-5-{[(2E,4E,6E)-1-oxo-2,4,6-octatrien-1-yl]oxy}-2H-benz[E]isoindol-2-yl)-
Formula: C29H39NO8
Spectral Data
2-{(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[E]isoindol-2-yl}pentanedioic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion Lumos with ETD LBP FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 92 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 4/6/2018 12:38:30 PM |
Identificators
| InChI | InChI=1S/C29H39NO8/c1-6-7-8-9-10-12-21(33)38-24-23(37-5)18-17-30(19(27(35)36)13-14-20(31)32)26(34)22(18)29(4)16-11-15-28(2,3)25(24)29/h6-10,12,19,23-25H,11,13-17H2,1-5H3,(H,31,32)(H,35,36)/b7-6+,9-8+,12-10+/t19?,23-,24+,25-,29+/m0/s1 |
| InChI Key | FXPWZCUQBSEHTH-QZRFOHQJSA-N |
| Canonical SMILES | CC=CC=CC=CC(=O)OC1C(C2=C(C(=O)N(C2)C(CCC(=O)O)C(=O)O)C3(C1C(CCC3)(C)C)C)OC |
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| Splash | |
| Other Names | Pentanedioic acid, 2-((4S,5S,5aS,9aS)-1,3,4,5,5a,6,7,8,9,9a-decahydro-4-methoxy-6,6,9a-trimethyl-1-oxo-5-{[(2E,4E,6E)-1-oxo-2,4,6-octatrien-1-yl]oxy}-2H-benz[E]isoindol-2-yl)- |