PubChemLite - Benzeneacetamide, n-[(7r)-1,3,4,5,6a,7-hexahydro-1,8-dioxo-3-(1-oxooctyl)-8h-azeto[2',1':2,3][1,3]thiazino[5,4-d][1,2]oxazin-7-yl]- (C24H29N3O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)N1CC2=C(C(=O)O1)N3C([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)SC2

InChI

InChI=1S/C24H29N3O5S/c1-2-3-4-5-9-12-19(29)26-14-17-15-33-23-20(22(30)27(23)21(17)24(31)32-26)25-18(28)13-16-10-7-6-8-11-16/h6-8,10-11,20,23H,2-5,9,12-15H2,1H3,(H,25,28)/t20-,23?/m1/s1

InChIKey

HPEDZICOQSNKBT-PPUHSXQSSA-N

Compound name

N-[(4R)-10-octanoyl-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]+	472.19008	208.8
[M+Na]+	494.17202	209.2
[M-H]-	470.17552	211.8
[M+NH4]+	489.21662	207.7
[M+K]+	510.14596	209.4
[M+H-H2O]+	454.18006	192.3
[M+HCOO]-	516.18100	213.5
[M+CH3COO]-	530.19665	240.6
[M+Na-2H]-	492.15747	206.1
[M]+	471.18225	220.0
[M]-	471.18335	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19008

208.8

[M+Na]+

494.17202

209.2

[M-H]-

470.17552

211.8

[M+NH4]+

489.21662

207.7

[M+K]+

510.14596

209.4

[M+H-H2O]+

454.18006

192.3

[M+HCOO]-

516.18100

213.5

[M+CH3COO]-

530.19665

240.6

[M+Na-2H]-

492.15747

206.1

[M]+

471.18225

220.0

[M]-

471.18335

220.0

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-(1-oxooctyl)-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