PubChemLite - Propanamide, 3,3,3-trifluoro-n-[[(5s)-2-oxo-3-(4h,6h-pyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-5-oxazolidinyl]methyl]- (C19H18F3N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18F3N3O4/c20-19(21,22)7-17(26)23-8-15-9-25(18(27)29-15)13-4-3-12-10-28-11-14-2-1-5-24(14)16(12)6-13/h1-6,15H,7-11H2,(H,23,26)/t15-/m0/s1

InChIKey

MBIGIEHLJLRLPV-HNNXBMFYSA-N

Compound name

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

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]+	410.13222	187.1
[M+Na]+	432.11416	193.5
[M-H]-	408.11766	192.2
[M+NH4]+	427.15876	197.1
[M+K]+	448.08810	194.2
[M+H-H2O]+	392.12220	177.8
[M+HCOO]-	454.12314	198.5
[M+CH3COO]-	468.13879	195.6
[M+Na-2H]-	430.09961	187.4
[M]+	409.12439	183.2
[M]-	409.12549	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.13222

187.1

[M+Na]+

432.11416

193.5

[M-H]-

408.11766

192.2

[M+NH4]+

427.15876

197.1

[M+K]+

448.08810

194.2

[M+H-H2O]+

392.12220

177.8

[M+HCOO]-

454.12314

198.5

[M+CH3COO]-

468.13879

195.6

[M+Na-2H]-

430.09961

187.4

[M]+

409.12439

183.2

[M]-

409.12549

183.2

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

Propanamide, 3,3,3-trifluoro-n-[[(5s)-2-oxo-3-(4h,6h-pyrrolo[1,2-a][4,1]benzoxazepin-9-yl)-5-oxazolidinyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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