PubChemLite - Chembl188339 (C20H24F2N4O4)

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(C)C)F

InChI

InChI=1S/C20H24F2N4O4/c1-10(27)23-6-12-7-26(20(29)30-12)11-4-15(21)18(16(22)5-11)25-8-13-14(9-25)17(13)19(28)24(2)3/h4-5,12-14,17H,6-9H2,1-3H3,(H,23,27)/t12-,13-,14+,17?/m0/s1

InChIKey

YZMWTSQHQNLYBM-NRMMMPIQSA-N

Compound name

(1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-N,N-dimethyl-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]+	423.18385	196.2
[M+Na]+	445.16579	204.5
[M-H]-	421.16929	204.5
[M+NH4]+	440.21039	202.7
[M+K]+	461.13973	199.7
[M+H-H2O]+	405.17383	187.9
[M+HCOO]-	467.17477	211.5
[M+CH3COO]-	481.19042	237.3
[M+Na-2H]-	443.15124	190.0
[M]+	422.17602	199.3
[M]-	422.17712	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18385

196.2

[M+Na]+

445.16579

204.5

[M-H]-

421.16929

204.5

[M+NH4]+

440.21039

202.7

[M+K]+

461.13973

199.7

[M+H-H2O]+

405.17383

187.9

[M+HCOO]-

467.17477

211.5

[M+CH3COO]-

481.19042

237.3

[M+Na-2H]-

443.15124

190.0

[M]+

422.17602

199.3

[M]-

422.17712

199.3

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

Chembl188339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe