PubChemLite - Abx 203 (C20H23N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23N3O4S/c1-13(2)26-19(28)21-9-17-10-23(20(24)27-17)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,21,28)/t17-/m0/s1

InChIKey

BQYBBDBAUFHUKY-KRWDZBQOSA-N

Compound name

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

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]+	402.14821	196.2
[M+Na]+	424.13015	201.3
[M-H]-	400.13365	204.6
[M+NH4]+	419.17475	207.1
[M+K]+	440.10409	203.1
[M+H-H2O]+	384.13819	189.7
[M+HCOO]-	446.13913	206.3
[M+CH3COO]-	460.15478	204.7
[M+Na-2H]-	422.11560	193.0
[M]+	401.14038	197.5
[M]-	401.14148	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.14821

196.2

[M+Na]+

424.13015

201.3

[M-H]-

400.13365

204.6

[M+NH4]+

419.17475

207.1

[M+K]+

440.10409

203.1

[M+H-H2O]+

384.13819

189.7

[M+HCOO]-

446.13913

206.3

[M+CH3COO]-

460.15478

204.7

[M+Na-2H]-

422.11560

193.0

[M]+

401.14038

197.5

[M]-

401.14148

197.5

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

Abx 203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe