4-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}butanoic acid
7587
Reference
4-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}butanoic acid Structure
Systematic / IUPAC Name: 4-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}butanoic acid
ID: Reference7587
Other Names: 2(6H)-Isoquinolinebutanoic acid, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo-
Formula: C25H30ClNO6
Spectral Data
4-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}butanoic 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 |
| No. of Spectral Trees | 1 |
| No. of Spectra | 162 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 3/20/2018 9:46:31 AM |
Identificators
| InChI | InChI=1S/C25H30ClNO6/c1-6-15(2)12-16(3)9-10-18-13-19-20(14-27(18)11-7-8-21(29)30)23(31)25(5,33-17(4)28)24(32)22(19)26/h9-10,12-15H,6-8,11H2,1-5H3,(H,29,30)/b10-9+,16-12+ |
| InChI Key | SAMXBYLRDCRTCV-HMSDUJDUSA-N |
| Canonical SMILES | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCCC(=O)O)(C)OC(=O)C)Cl |
| CAS | |
| Splash | |
| Other Names | 2(6H)-Isoquinolinebutanoic acid, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo- |