PubChemLite - Chembl220079 (C33H36F3N3O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CN(C(=O)O2)C3=CC=CC(=C3)C(=O)C)O)S(=O)(=O)C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C33H36F3N3O8S/c1-21(2)18-38(48(44,45)27-14-12-26(13-15-27)47-33(34,35)36)19-29(41)28(16-23-8-5-4-6-9-23)37-31(42)30-20-39(32(43)46-30)25-11-7-10-24(17-25)22(3)40/h4-15,17,21,28-30,41H,16,18-20H2,1-3H3,(H,37,42)/t28-,29+,30-/m0/s1

InChIKey

CEVRDVWOXATASV-JBOQNHBVSA-N

Compound name

(5S)-3-(3-acetylphenyl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-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]+	692.22478	253.3
[M+Na]+	714.20672	251.4
[M-H]-	690.21022	259.8
[M+NH4]+	709.25132	249.1
[M+K]+	730.18066	251.5
[M+H-H2O]+	674.21476	241.3
[M+HCOO]-	736.21570	257.0
[M+CH3COO]-	750.23135	277.0
[M+Na-2H]-	712.19217	248.5
[M]+	691.21695	255.3
[M]-	691.21805	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.22478

253.3

[M+Na]+

714.20672

251.4

[M-H]-

690.21022

259.8

[M+NH4]+

709.25132

249.1

[M+K]+

730.18066

251.5

[M+H-H2O]+

674.21476

241.3

[M+HCOO]-

736.21570

257.0

[M+CH3COO]-

750.23135

277.0

[M+Na-2H]-

712.19217

248.5

[M]+

691.21695

255.3

[M]-

691.21805

255.3

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

Chembl220079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe