PubChemLite - Chembl187338 (C19H22F2N4O4)

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)NC)F

InChI

InChI=1S/C19H22F2N4O4/c1-9(26)23-5-11-6-25(19(28)29-11)10-3-14(20)17(15(21)4-10)24-7-12-13(8-24)16(12)18(27)22-2/h3-4,11-13,16H,5-8H2,1-2H3,(H,22,27)(H,23,26)/t11-,12-,13+,16?/m0/s1

InChIKey

KDKHQGPZQGVDRQ-RAGMHUQYSA-N

Compound name

(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N-methyl-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]+	409.16820	191.3
[M+Na]+	431.15014	200.0
[M-H]-	407.15364	198.5
[M+NH4]+	426.19474	197.8
[M+K]+	447.12408	194.1
[M+H-H2O]+	391.15818	183.2
[M+HCOO]-	453.15912	206.5
[M+CH3COO]-	467.17477	231.6
[M+Na-2H]-	429.13559	186.4
[M]+	408.16037	193.0
[M]-	408.16147	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.16820

191.3

[M+Na]+

431.15014

200.0

[M-H]-

407.15364

198.5

[M+NH4]+

426.19474

197.8

[M+K]+

447.12408

194.1

[M+H-H2O]+

391.15818

183.2

[M+HCOO]-

453.15912

206.5

[M+CH3COO]-

467.17477

231.6

[M+Na-2H]-

429.13559

186.4

[M]+

408.16037

193.0

[M]-

408.16147

193.0

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

Chembl187338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe