PubChemLite - Abx 104 (C20H22BrN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC[C@H]1CN(C(=O)O1)C2=CC3=C(COCC4=CC=CN43)C=C2)Br

InChI

InChI=1S/C20H22BrN3O4/c1-20(2,21)18(25)22-9-16-10-24(19(26)28-16)14-6-5-13-11-27-12-15-4-3-7-23(15)17(13)8-14/h3-8,16H,9-12H2,1-2H3,(H,22,25)/t16-/m0/s1

InChIKey

JZAKYHSVGOKBFE-INIZCTEOSA-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]-2-methylpropanamide

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]+	448.08666	201.0
[M+Na]+	470.06860	208.9
[M-H]-	446.07210	211.4
[M+NH4]+	465.11320	213.2
[M+K]+	486.04254	203.4
[M+H-H2O]+	430.07664	199.9
[M+HCOO]-	492.07758	212.9
[M+CH3COO]-	506.09323	211.1
[M+Na-2H]-	468.05405	202.3
[M]+	447.07883	217.4
[M]-	447.07993	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.08666

201.0

[M+Na]+

470.06860

208.9

[M-H]-

446.07210

211.4

[M+NH4]+

465.11320

213.2

[M+K]+

486.04254

203.4

[M+H-H2O]+

430.07664

199.9

[M+HCOO]-

492.07758

212.9

[M+CH3COO]-

506.09323

211.1

[M+Na-2H]-

468.05405

202.3

[M]+

447.07883

217.4

[M]-

447.07993

217.4

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

Abx 104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe