PubChemLite - Abx 199 (C20H23N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23N3O3S/c1-13(2)19(27)21-9-17-10-23(20(24)26-17)15-6-5-14-11-25-12-16-4-3-7-22(16)18(14)8-15/h3-8,13,17H,9-12H2,1-2H3,(H,21,27)/t17-/m0/s1

InChIKey

BNNWHKHQCFPDGQ-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]-2-methylpropanethioamide

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]+	386.15331	193.5
[M+Na]+	408.13525	198.8
[M-H]-	384.13875	201.9
[M+NH4]+	403.17985	205.0
[M+K]+	424.10919	199.8
[M+H-H2O]+	368.14329	187.0
[M+HCOO]-	430.14423	203.4
[M+CH3COO]-	444.15988	202.1
[M+Na-2H]-	406.12070	189.9
[M]+	385.14548	193.6
[M]-	385.14658	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.15331

193.5

[M+Na]+

408.13525

198.8

[M-H]-

384.13875

201.9

[M+NH4]+

403.17985

205.0

[M+K]+

424.10919

199.8

[M+H-H2O]+

368.14329

187.0

[M+HCOO]-

430.14423

203.4

[M+CH3COO]-

444.15988

202.1

[M+Na-2H]-

406.12070

189.9

[M]+

385.14548

193.6

[M]-

385.14658

193.6

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

Abx 199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe