CID 491402

Abx 103

Structural Information

Molecular Formula

C₁₈H₁₈BrN₃O₄

SMILES

C1[C@@H](OC(=O)N1C2=CC3=C(COCC4=CC=CN43)C=C2)CNC(=O)CBr

InChI

InChI=1S/C18H18BrN3O4/c19-7-17(23)20-8-15-9-22(18(24)26-15)13-4-3-12-10-25-11-14-2-1-5-21(14)16(12)6-13/h1-6,15H,7-11H2,(H,20,23)/t15-/m0/s1

InChIKey

JSSIINUBMRUCIW-HNNXBMFYSA-N

Compound name

2-bromo-N-[[(5S)-3-(4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 419.04807 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

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]+	420.055346	191.5
[M+Na]+	442.037288	200.0
[M-H]-	418.040794	202.0
[M+NH4]+	437.081893	204.7
[M+K]+	458.011228	194.2
[M+H-H2O]+	402.045330	189.9
[M+HCOO]-	464.046271	205.5
[M+CH3COO]-	478.061921	202.3
[M+Na-2H]-	440.022736	192.7
[M]+	419.04752142	207.7
[M]-	419.04861858	207.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.