PubChemLite - N-[(6ar,7r)-3-(4-methoxybenzoyl)-1,8-dioxo-4,5,6a,7-tetrahydroazeto[[?]:[?]][1,3]thiazino[[?]]oxazin-7-yl]-2-phenyl-acetamide (C24H21N3O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)N2CC3=C(C(=O)O2)N4[C@@H]([C@@H](C4=O)NC(=O)CC5=CC=CC=C5)SC3

InChI

InChI=1S/C24H21N3O6S/c1-32-17-9-7-15(8-10-17)21(29)26-12-16-13-34-23-19(22(30)27(23)20(16)24(31)33-26)25-18(28)11-14-5-3-2-4-6-14/h2-10,19,23H,11-13H2,1H3,(H,25,28)/t19-,23-/m1/s1

InChIKey

UPDIXNQUUYGUKC-AUSIDOKSSA-N

Compound name

N-[(4R,5R)-10-(4-methoxybenzoyl)-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]+	480.12238	205.5
[M+Na]+	502.10432	207.6
[M-H]-	478.10782	212.2
[M+NH4]+	497.14892	203.5
[M+K]+	518.07826	208.7
[M+H-H2O]+	462.11236	188.0
[M+HCOO]-	524.11330	211.5
[M+CH3COO]-	538.12895	240.8
[M+Na-2H]-	500.08977	204.9
[M]+	479.11455	215.8
[M]-	479.11565	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12238

205.5

[M+Na]+

502.10432

207.6

[M-H]-

478.10782

212.2

[M+NH4]+

497.14892

203.5

[M+K]+

518.07826

208.7

[M+H-H2O]+

462.11236

188.0

[M+HCOO]-

524.11330

211.5

[M+CH3COO]-

538.12895

240.8

[M+Na-2H]-

500.08977

204.9

[M]+

479.11455

215.8

[M]-

479.11565

215.8

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

N-[(6ar,7r)-3-(4-methoxybenzoyl)-1,8-dioxo-4,5,6a,7-tetrahydroazeto[[?]:[?]][1,3]thiazino[[?]]oxazin-7-yl]-2-phenyl-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe