PubChemLite - Chembl385345 (C33H38FN3O8S)

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=C(C=C3)C(=O)C)O)S(=O)(=O)C4=CC(=C(C=C4)OC)F

InChI

InChI=1S/C33H38FN3O8S/c1-21(2)18-36(46(42,43)26-14-15-30(44-4)27(34)17-26)19-29(39)28(16-23-8-6-5-7-9-23)35-32(40)31-20-37(33(41)45-31)25-12-10-24(11-13-25)22(3)38/h5-15,17,21,28-29,31,39H,16,18-20H2,1-4H3,(H,35,40)/t28-,29+,31-/m0/s1

InChIKey

HWDFRZXEPANLKF-FLBADVGZSA-N

Compound name

(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-4-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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]+	656.24368	251.1
[M+Na]+	678.22562	249.5
[M-H]-	654.22912	260.4
[M+NH4]+	673.27022	248.4
[M+K]+	694.19956	249.7
[M+H-H2O]+	638.23366	240.3
[M+HCOO]-	700.23460	258.1
[M+CH3COO]-	714.25025	274.1
[M+Na-2H]-	676.21107	244.5
[M]+	655.23585	256.0
[M]-	655.23695	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.24368

251.1

[M+Na]+

678.22562

249.5

[M-H]-

654.22912

260.4

[M+NH4]+

673.27022

248.4

[M+K]+

694.19956

249.7

[M+H-H2O]+

638.23366

240.3

[M+HCOO]-

700.23460

258.1

[M+CH3COO]-

714.25025

274.1

[M+Na-2H]-

676.21107

244.5

[M]+

655.23585

256.0

[M]-

655.23695

256.0

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

Chembl385345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe