Abx 099 (C21H25N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25N3O4/c1-14(2)8-20(25)22-10-18-11-24(21(26)28-18)16-6-5-15-12-27-13-17-4-3-7-23(17)19(15)9-16/h3-7,9,14,18H,8,10-13H2,1-2H3,(H,22,25)/t18-/m0/s1

InChIKey

LZDZDANBTATLCC-SFHVURJKSA-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-methylbutanamide

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]+	384.191776	192.1
[M+Na]+	406.173718	196.8
[M-H]-	382.177224	200.4
[M+NH4]+	401.218323	202.9
[M+K]+	422.147658	198.0
[M+H-H2O]+	366.181760	184.4
[M+HCOO]-	428.182701	206.2
[M+CH3COO]-	442.198351	200.8
[M+Na-2H]-	404.159166	190.3
[M]+	383.18395142	191.4
[M]-	383.18504858	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.191776

192.1

[M+Na]+

406.173718

196.8

[M-H]-

382.177224

200.4

[M+NH4]+

401.218323

202.9

[M+K]+

422.147658

198.0

[M+H-H2O]+

366.181760

184.4

[M+HCOO]-

428.182701

206.2

[M+CH3COO]-

442.198351

200.8

[M+Na-2H]-

404.159166

190.3

[M]+

383.18395142

191.4

[M]-

383.18504858

191.4

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

Abx 099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe