PubChemLite - Benzeneacetamide, n-[(7r)-1,3,4,5,6a,7-hexahydro-1,8-dioxo-3-[4-(trifluoromethyl)benzoyl]-8h-azeto[2',1':2,3][1,3]thiazino[5,4-d][1,2]oxazin-7-yl]- (C24H18F3N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H18F3N3O5S/c25-24(26,27)16-8-6-14(7-9-16)20(32)29-11-15-12-36-22-18(21(33)30(22)19(15)23(34)35-29)28-17(31)10-13-4-2-1-3-5-13/h1-9,18,22H,10-12H2,(H,28,31)/t18-,22?/m1/s1

InChIKey

GPSBHWABIWXCNI-ZZWBGTBQSA-N

Compound name

N-[(4R)-3,12-dioxo-10-[4-(trifluoromethyl)benzoyl]-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]+	518.09918	216.5
[M+Na]+	540.08112	219.7
[M-H]-	516.08462	219.5
[M+NH4]+	535.12572	213.2
[M+K]+	556.05506	219.0
[M+H-H2O]+	500.08916	197.1
[M+HCOO]-	562.09010	217.8
[M+CH3COO]-	576.10575	245.7
[M+Na-2H]-	538.06657	214.8
[M]+	517.09135	222.2
[M]-	517.09245	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.09918

216.5

[M+Na]+

540.08112

219.7

[M-H]-

516.08462

219.5

[M+NH4]+

535.12572

213.2

[M+K]+

556.05506

219.0

[M+H-H2O]+

500.08916

197.1

[M+HCOO]-

562.09010

217.8

[M+CH3COO]-

576.10575

245.7

[M+Na-2H]-

538.06657

214.8

[M]+

517.09135

222.2

[M]-

517.09245

222.2

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

Benzeneacetamide, n-[(7r)-1,3,4,5,6a,7-hexahydro-1,8-dioxo-3-[4-(trifluoromethyl)benzoyl]-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