PubChemLite - Benzeneacetamide, n-[(7r)-3-(4-fluorobenzoyl)-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]- (C23H18FN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H18FN3O5S/c24-16-8-6-14(7-9-16)20(29)26-11-15-12-33-22-18(21(30)27(22)19(15)23(31)32-26)25-17(28)10-13-4-2-1-3-5-13/h1-9,18,22H,10-12H2,(H,25,28)/t18-,22?/m1/s1

InChIKey

UQQNEICNFUAEJT-ZZWBGTBQSA-N

Compound name

N-[(4R)-10-(4-fluorobenzoyl)-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]+	468.10240	203.0
[M+Na]+	490.08434	206.3
[M-H]-	466.08784	208.7
[M+NH4]+	485.12894	201.7
[M+K]+	506.05828	206.0
[M+H-H2O]+	450.09238	184.9
[M+HCOO]-	512.09332	208.3
[M+CH3COO]-	526.10897	238.2
[M+Na-2H]-	488.06979	201.9
[M]+	467.09457	210.9
[M]-	467.09567	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.10240

203.0

[M+Na]+

490.08434

206.3

[M-H]-

466.08784

208.7

[M+NH4]+

485.12894

201.7

[M+K]+

506.05828

206.0

[M+H-H2O]+

450.09238

184.9

[M+HCOO]-

512.09332

208.3

[M+CH3COO]-

526.10897

238.2

[M+Na-2H]-

488.06979

201.9

[M]+

467.09457

210.9

[M]-

467.09567

210.9

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-(4-fluorobenzoyl)-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