PubChemLite - Chembl362526 (C18H19F2N3O5)

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)C4C(=O)O)F

InChI

InChI=1S/C18H19F2N3O5/c1-8(24)21-4-10-5-23(18(27)28-10)9-2-13(19)16(14(20)3-9)22-6-11-12(7-22)15(11)17(25)26/h2-3,10-12,15H,4-7H2,1H3,(H,21,24)(H,25,26)/t10-,11-,12+,15?/m0/s1

InChIKey

ZRDBSBKCOLZXMM-NUKBIBLZSA-N

Compound name

(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

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]+	396.13655	185.9
[M+Na]+	418.11849	195.1
[M-H]-	394.12199	191.9
[M+NH4]+	413.16309	192.4
[M+K]+	434.09243	189.3
[M+H-H2O]+	378.12653	178.3
[M+HCOO]-	440.12747	199.0
[M+CH3COO]-	454.14312	224.5
[M+Na-2H]-	416.10394	180.5
[M]+	395.12872	187.6
[M]-	395.12982	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.13655

185.9

[M+Na]+

418.11849

195.1

[M-H]-

394.12199

191.9

[M+NH4]+

413.16309

192.4

[M+K]+

434.09243

189.3

[M+H-H2O]+

378.12653

178.3

[M+HCOO]-

440.12747

199.0

[M+CH3COO]-

454.14312

224.5

[M+Na-2H]-

416.10394

180.5

[M]+

395.12872

187.6

[M]-

395.12982

187.6

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

Chembl362526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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