PubChemLite - Benzeneacetamide, n-[(7r)-3-benzoyl-1,3,4,5,6a,7-hexahydro-1,8-dioxo-8h-azeto[2',1':2,3][1,3]thiazino[5,4-d][1,2]oxazin-7-yl]- (C23H19N3O5S)

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=O)ON1C(=O)C3=CC=CC=C3)N4C([C@@H](C4=O)NC(=O)CC5=CC=CC=C5)SC2

InChI

InChI=1S/C23H19N3O5S/c27-17(11-14-7-3-1-4-8-14)24-18-21(29)26-19-16(13-32-22(18)26)12-25(31-23(19)30)20(28)15-9-5-2-6-10-15/h1-10,18,22H,11-13H2,(H,24,27)/t18-,22?/m1/s1

InChIKey

KNAGKSQDHRDBHR-ZZWBGTBQSA-N

Compound name

N-[(4R)-10-benzoyl-3,12-dioxo-11-oxa-6-thia-2,10-diazatricyclo[6.4.0.02,5]dodec-1(8)-en-4-yl]-2-phenylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	450.11183	197.7
[M+Na]+	472.09377	200.2
[M-H]-	448.09727	204.4
[M+NH4]+	467.13837	197.0
[M+K]+	488.06771	200.4
[M+H-H2O]+	432.10181	180.5
[M+HCOO]-	494.10275	204.2
[M+CH3COO]-	508.11840	203.6
[M+Na-2H]-	470.07922	198.0
[M]+	449.10400	206.1
[M]-	449.10510	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.11183

197.7

[M+Na]+

472.09377

200.2

[M-H]-

448.09727

204.4

[M+NH4]+

467.13837

197.0

[M+K]+

488.06771

200.4

[M+H-H2O]+

432.10181

180.5

[M+HCOO]-

494.10275

204.2

[M+CH3COO]-

508.11840

203.6

[M+Na-2H]-

470.07922

198.0

[M]+

449.10400

206.1

[M]-

449.10510

206.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzeneacetamide, n-[(7r)-3-benzoyl-1,3,4,5,6a,7-hexahydro-1,8-dioxo-8h-azeto[2',1':2,3][1,3]thiazino[5,4-d][1,2]oxazin-7-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe