PubChemLite - Chembl414056 (C31H34F3N3O7S)

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

InChI

InChI=1S/C31H34F3N3O7S/c1-19(2)16-36(45(41,42)22-10-12-28(43-3)25(34)15-22)17-27(38)26(13-20-7-5-4-6-8-20)35-30(39)29-18-37(31(40)44-29)21-9-11-23(32)24(33)14-21/h4-12,14-15,19,26-27,29,38H,13,16-18H2,1-3H3,(H,35,39)/t26-,27+,29-/m0/s1

InChIKey

KWVPZPFHKDDRKV-GKRYNVPLSA-N

Compound name

(5S)-3-(3,4-difluorophenyl)-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]+	650.21428	249.0
[M+Na]+	672.19622	249.9
[M-H]-	648.19972	256.3
[M+NH4]+	667.24082	247.1
[M+K]+	688.17016	248.2
[M+H-H2O]+	632.20426	236.5
[M+HCOO]-	694.20520	255.2
[M+CH3COO]-	708.22085	272.3
[M+Na-2H]-	670.18167	241.7
[M]+	649.20645	251.7
[M]-	649.20755	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.21428

249.0

[M+Na]+

672.19622

249.9

[M-H]-

648.19972

256.3

[M+NH4]+

667.24082

247.1

[M+K]+

688.17016

248.2

[M+H-H2O]+

632.20426

236.5

[M+HCOO]-

694.20520

255.2

[M+CH3COO]-

708.22085

272.3

[M+Na-2H]-

670.18167

241.7

[M]+

649.20645

251.7

[M]-

649.20755

251.7

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

Chembl414056

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe