Abx 101 (C23H27N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H27N3O4/c1-2-3-4-5-8-22(27)24-13-20-14-26(23(28)30-20)18-10-9-17-15-29-16-19-7-6-11-25(19)21(17)12-18/h5-12,20H,2-4,13-16H2,1H3,(H,24,27)/b8-5+/t20-/m0/s1

InChIKey

UTDQLUHWNVCYMK-FKIZTMCRSA-N

Compound name

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

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]+	410.207436	200.7
[M+Na]+	432.189378	205.0
[M-H]-	408.192884	208.4
[M+NH4]+	427.233983	210.4
[M+K]+	448.163318	204.7
[M+H-H2O]+	392.197420	192.3
[M+HCOO]-	454.198361	215.1
[M+CH3COO]-	468.214011	208.6
[M+Na-2H]-	430.174826	198.7
[M]+	409.19961142	200.3
[M]-	409.20070858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.207436

200.7

[M+Na]+

432.189378

205.0

[M-H]-

408.192884

208.4

[M+NH4]+

427.233983

210.4

[M+K]+

448.163318

204.7

[M+H-H2O]+

392.197420

192.3

[M+HCOO]-

454.198361

215.1

[M+CH3COO]-

468.214011

208.6

[M+Na-2H]-

430.174826

198.7

[M]+

409.19961142

200.3

[M]-

409.20070858

200.3

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

Abx 101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe