(5aS,6S)-2-Methyl-1,3,4-trioxo-1,2,3,4,5a,6-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

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Systematic / IUPAC Name: [(5aS,6S)-2-Methyl-1,3,4-trioxo-5a,6-dihydrooxepino[1,2]pyrrolo[4,5-c]pyrazin-6-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

ID: Reference7630

Other Names: Dethiosecoemestrin;
Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, 1,2,3,4,5a,6-hexahydro-2-methyl-1,3,4-trioxooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl ester, [5aS-cis-]-

Formula: C27H20N2O10

Spectral Data

(5aS,6S)-2-Methyl-1,3,4-trioxo-1,2,3,4,5a,6-hexahydrooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 3/26/2018 9:31:50 AM
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Identificators

InChI InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1
InChI Key APGIPIWYVRPJKL-REWPJTCUSA-N
Canonical SMILES CN1C(=O)C2=CC3=COC=CC(C3N2C(=O)C1=O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)O
CAS 104799511
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Other Names Dethiosecoemestrin;
Benzoic acid, 3-(5-formyl-2-hydroxyphenoxy)-4-methoxy-, 1,2,3,4,5a,6-hexahydro-2-methyl-1,3,4-trioxooxepino[3',4':4,5]pyrrolo[1,2-a]pyrazin-6-yl ester, [5aS-cis-]-

In Other Databases

PubChem 128678
ChemSpider 114038
ChemIDPlus 104799511