PubChemLite - Chembl363356 (C18H20FN3O5)

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)C4C(=O)O)F

InChI

InChI=1S/C18H20FN3O5/c1-9(23)20-5-11-6-22(18(26)27-11)10-2-3-15(14(19)4-10)21-7-12-13(8-21)16(12)17(24)25/h2-4,11-13,16H,5-8H2,1H3,(H,20,23)(H,24,25)/t11-,12-,13+,16?/m0/s1

InChIKey

JCZIXVZWIUPUNL-RAGMHUQYSA-N

Compound name

(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-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]+	378.14598	184.2
[M+Na]+	400.12792	192.6
[M-H]-	376.13142	191.3
[M+NH4]+	395.17252	191.2
[M+K]+	416.10186	187.4
[M+H-H2O]+	360.13596	177.3
[M+HCOO]-	422.13690	198.4
[M+CH3COO]-	436.15255	220.7
[M+Na-2H]-	398.11337	179.9
[M]+	377.13815	186.5
[M]-	377.13925	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.14598

184.2

[M+Na]+

400.12792

192.6

[M-H]-

376.13142

191.3

[M+NH4]+

395.17252

191.2

[M+K]+

416.10186

187.4

[M+H-H2O]+

360.13596

177.3

[M+HCOO]-

422.13690

198.4

[M+CH3COO]-

436.15255

220.7

[M+Na-2H]-

398.11337

179.9

[M]+

377.13815

186.5

[M]-

377.13925

186.5

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

Chembl363356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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