PubChemLite - Chembl189468 (C17H20F2N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H20F2N4O3/c1-8(24)21-4-10-5-23(17(25)26-10)9-2-13(18)16(14(19)3-9)22-6-11-12(7-22)15(11)20/h2-3,10-12,15H,4-7,20H2,1H3,(H,21,24)/t10-,11-,12+,15?/m0/s1

InChIKey

DIXGDJOXPHDDFY-NUKBIBLZSA-N

Compound name

N-[[(5S)-3-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-3,5-difluorophenyl]-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]+	367.15764	180.8
[M+Na]+	389.13958	190.6
[M-H]-	365.14308	187.7
[M+NH4]+	384.18418	188.9
[M+K]+	405.11352	184.3
[M+H-H2O]+	349.14762	172.6
[M+HCOO]-	411.14856	196.7
[M+CH3COO]-	425.16421	223.7
[M+Na-2H]-	387.12503	176.7
[M]+	366.14981	180.9
[M]-	366.15091	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.15764

180.8

[M+Na]+

389.13958

190.6

[M-H]-

365.14308

187.7

[M+NH4]+

384.18418

188.9

[M+K]+

405.11352

184.3

[M+H-H2O]+

349.14762

172.6

[M+HCOO]-

411.14856

196.7

[M+CH3COO]-

425.16421

223.7

[M+Na-2H]-

387.12503

176.7

[M]+

366.14981

180.9

[M]-

366.15091

180.9

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

Chembl189468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe