PubChemLite - Chembl365052 (C18H20F2N4O4)

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)N)F

InChI

InChI=1S/C18H20F2N4O4/c1-8(25)22-4-10-5-24(18(27)28-10)9-2-13(19)16(14(20)3-9)23-6-11-12(7-23)15(11)17(21)26/h2-3,10-12,15H,4-7H2,1H3,(H2,21,26)(H,22,25)/t10-,11-,12+,15?/m0/s1

InChIKey

DCECNCXSZIFOFC-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-carboxamide

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]+	395.15254	186.7
[M+Na]+	417.13448	195.7
[M-H]-	393.13798	193.5
[M+NH4]+	412.17908	193.4
[M+K]+	433.10842	189.7
[M+H-H2O]+	377.14252	178.7
[M+HCOO]-	439.14346	201.5
[M+CH3COO]-	453.15911	229.0
[M+Na-2H]-	415.11993	181.3
[M]+	394.14471	187.2
[M]-	394.14581	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.15254

186.7

[M+Na]+

417.13448

195.7

[M-H]-

393.13798

193.5

[M+NH4]+

412.17908

193.4

[M+K]+

433.10842

189.7

[M+H-H2O]+

377.14252

178.7

[M+HCOO]-

439.14346

201.5

[M+CH3COO]-

453.15911

229.0

[M+Na-2H]-

415.11993

181.3

[M]+

394.14471

187.2

[M]-

394.14581

187.2

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

Chembl365052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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