PubChemLite - Abx 098 (C20H21N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)NC[C@H]2CN(C(=O)O2)C3=CC4=C(COCC5=CC=CN54)C=C3

InChI

InChI=1S/C20H21N3O4/c24-19(13-3-4-13)21-9-17-10-23(20(25)27-17)15-6-5-14-11-26-12-16-2-1-7-22(16)18(14)8-15/h1-2,5-8,13,17H,3-4,9-12H2,(H,21,24)/t17-/m0/s1

InChIKey

QFVHSBPKSZXACQ-KRWDZBQOSA-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]cyclopropanecarboxamide

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]+	368.16048	181.5
[M+Na]+	390.14242	188.5
[M-H]-	366.14592	192.7
[M+NH4]+	385.18702	188.4
[M+K]+	406.11636	188.0
[M+H-H2O]+	350.15046	174.3
[M+HCOO]-	412.15140	196.6
[M+CH3COO]-	426.16705	190.8
[M+Na-2H]-	388.12787	181.5
[M]+	367.15265	182.2
[M]-	367.15375	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.16048

181.5

[M+Na]+

390.14242

188.5

[M-H]-

366.14592

192.7

[M+NH4]+

385.18702

188.4

[M+K]+

406.11636

188.0

[M+H-H2O]+

350.15046

174.3

[M+HCOO]-

412.15140

196.6

[M+CH3COO]-

426.16705

190.8

[M+Na-2H]-

388.12787

181.5

[M]+

367.15265

182.2

[M]-

367.15375

182.2

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

Abx 098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe