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(2R,11AS)-7-CHLORO-2-METHYLSULFONYLOXY-1,2,3,10,11,11A-HEXAHYDROPYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE

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(2R,11AS)-7-CHLORO-2-METHYLSULFONYLOXY-1,2,3,10,11,11A-HEXAHYDROPYRROLO-[2,1-C]-[1,4]-BENZODIAZEPIN-5,11-DIONE
SpectraBase Compound ID CXaQTkVS3kK
InChI InChI=1S/C13H13ClN2O5S/c1-22(19,20)21-8-5-11-12(17)15-10-3-2-7(14)4-9(10)13(18)16(11)6-8/h2-4,8,11H,5-6H2,1H3,(H,15,17)/t8-,11+/m1/s1
InChIKey DTEPLLJLHHYJAT-KCJUWKMLSA-N
Mol Weight 344.77 g/mol
Molecular Formula C13H13ClN2O5S
Exact Mass 344.02337 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID K1CemA54pKj
Name (2R,11aS)-7-Chloro-2-methylsulfonyloxy-1,2,3,10,11,11a-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione
Alternate Name(s) (2R,11aS)-7-chloro-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl methanesulfonate methanesulfonic acid[(6aS,8R)-2-chloro-6,11-diketo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]ester methanesulfonic acid[(6aS,8R)-2-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]ester [(6aS,8R)-2-chloranyl-6,11-bis(oxidanylidene)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonate [(6aS,8R)-2-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]methanesulfonate methanesulfonic acid [(6aS,8R)-2-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] ester [(6aS,8R)-2-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] methanesulfonate [(6aS,8R)-2-chloranyl-6,11-bis(oxidanylidene)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl] methanesulfonate
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H13ClN2O5S
InChI InChI=1S/C13H13ClN2O5S/c1-22(19,20)21-8-5-11-12(17)15-10-3-2-7(14)4-9(10)13(18)16(11)6-8/h2-4,8,11H,5-6H2,1H3,(H,15,17)/t8-,11+/m1/s1
InChIKey DTEPLLJLHHYJAT-KCJUWKMLSA-N
Molecular Weight 344.769 g/mol
SMILES N1c2c(C(N3[C@](C1=O)(C[C@](C3)(OS(=O)(=O)C)[H])[H])=O)cc(cc2)Cl
SPLASH splash10-0007-0009000000-fe2e1dc5dc403d44451b
Source of Spectrum H1-51-1265-19
Wiley ID 817121