PubChemLite - Benzeneacetamide, n-[(7r)-1,3,4,5,6a,7-hexahydro-3-(4-methylbenzoyl)-1,8-dioxo-8h-azeto[2',1':2,3][1,3]thiazino[5,4-d][1,2]oxazin-7-yl]- (C24H21N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N2CC3=C(C(=O)O2)N4C([C@@H](C4=O)NC(=O)CC5=CC=CC=C5)SC3

InChI

InChI=1S/C24H21N3O5S/c1-14-7-9-16(10-8-14)21(29)26-12-17-13-33-23-19(22(30)27(23)20(17)24(31)32-26)25-18(28)11-15-5-3-2-4-6-15/h2-10,19,23H,11-13H2,1H3,(H,25,28)/t19-,23?/m1/s1

InChIKey

SBRYWQSEXSRPSH-HWYAHNCWSA-N

Compound name

N-[(4R)-10-(4-methylbenzoyl)-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]+	464.12746	203.7
[M+Na]+	486.10940	206.5
[M-H]-	462.11290	210.6
[M+NH4]+	481.15400	202.6
[M+K]+	502.08334	206.6
[M+H-H2O]+	446.11744	186.5
[M+HCOO]-	508.11838	209.7
[M+CH3COO]-	522.13403	238.5
[M+Na-2H]-	484.09485	202.7
[M]+	463.11963	212.8
[M]-	463.12073	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12746

203.7

[M+Na]+

486.10940

206.5

[M-H]-

462.11290

210.6

[M+NH4]+

481.15400

202.6

[M+K]+

502.08334

206.6

[M+H-H2O]+

446.11744

186.5

[M+HCOO]-

508.11838

209.7

[M+CH3COO]-

522.13403

238.5

[M+Na-2H]-

484.09485

202.7

[M]+

463.11963

212.8

[M]-

463.12073

212.8

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-3-(4-methylbenzoyl)-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