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AJKULXZQAARFJK-UHFFFAOYSA-N
SpectraBase Compound ID 9jmN2Q4b7QB
InChI InChI=1S/C29H25N5O6S/c1-19(35)31(20(2)36)25-18-30-27(37)32(21-12-6-4-7-13-21)28(38)33(30)29(3)26(25)23-16-10-11-17-24(23)34(29)41(39,40)22-14-8-5-9-15-22/h4-17H,18H2,1-3H3
InChIKey AJKULXZQAARFJK-UHFFFAOYSA-N
Mol Weight 571.61 g/mol
Molecular Formula C29H25N5O6S
Exact Mass 571.152555 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IZtm06uFcLd
Name (+)-N-[2,3,11,11abeta-Tetrahydro-11abeta-methyl-1,3-dioxo-2-phenyl-11-(phenylsulfonyl)-[1,2,4]triazolo[1,2-a]-pyridazino[3,4-b]indol-6-yl]diacetamide
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Formula C29H25N5O6S
InChI InChI=1S/C29H25N5O6S/c1-19(35)31(20(2)36)25-18-30-27(37)32(21-12-6-4-7-13-21)28(38)33(30)29(3)26(25)23-16-10-11-17-24(23)34(29)41(39,40)22-14-8-5-9-15-22/h4-17H,18H2,1-3H3
InChIKey AJKULXZQAARFJK-UHFFFAOYSA-N
Molecular Weight 571.608 g/mol
SMILES c12N(S(=O)(c3ccccc3)=O)C3(C(c2cccc1)=C(CN1N3C(N(C1=O)c1ccccc1)=O)N(C(C)=O)C(C)=O)C
SPLASH splash10-014i-0930000000-85a4ecd0c1f3f0b88630
Source of Spectrum H-74-737-8
Synonyms N-acetyl-N-(11a-methyl-1,3-dioxo-2-phenyl-11-(phenylsulfonyl)-2,3,11,11a-tetrahydro-1H,5H-[1,2,4]triazolo[1',2':1,2]pyridazino[3,4-b]indol-6-yl)acetamide
Wiley ID 1789247