PubChemLite - Chembl444285 (C17H21FN4O3)

Structural Information

Molecular Formula

SMILES

CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3C[C@@H]4[C@H](C3)C4N)F

InChI

InChI=1S/C17H21FN4O3/c1-9(23)20-5-11-6-22(17(24)25-11)10-2-3-15(14(18)4-10)21-7-12-13(8-21)16(12)19/h2-4,11-13,16H,5-8,19H2,1H3,(H,20,23)/t11-,12-,13+,16?/m0/s1

InChIKey

PXLOZRJYERMRLK-RAGMHUQYSA-N

Compound name

N-[[(5S)-3-[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

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]+	349.16704	178.8
[M+Na]+	371.14898	187.8
[M-H]-	347.15248	186.7
[M+NH4]+	366.19358	187.5
[M+K]+	387.12292	182.1
[M+H-H2O]+	331.15702	171.2
[M+HCOO]-	393.15796	195.8
[M+CH3COO]-	407.17361	219.9
[M+Na-2H]-	369.13443	175.8
[M]+	348.15921	179.4
[M]-	348.16031	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16704

178.8

[M+Na]+

371.14898

187.8

[M-H]-

347.15248

186.7

[M+NH4]+

366.19358

187.5

[M+K]+

387.12292

182.1

[M+H-H2O]+

331.15702

171.2

[M+HCOO]-

393.15796

195.8

[M+CH3COO]-

407.17361

219.9

[M+Na-2H]-

369.13443

175.8

[M]+

348.15921

179.4

[M]-

348.16031

179.4

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

Chembl444285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe