PubChemLite - Chembl218403 (C30H36N4O6S)

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)O)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C30H36N4O6S/c1-21(2)18-33(41(38,39)25-15-13-23(31)14-16-25)19-27(35)26(17-22-9-5-3-6-10-22)32-29(36)28-20-34(30(37)40-28)24-11-7-4-8-12-24/h3-16,21,26-28,35H,17-20,31H2,1-2H3,(H,32,36)/t26-,27+,28-/m0/s1

InChIKey

HVXFNUXEOUIQKE-IARZGTGTSA-N

Compound name

(5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-3-phenyl-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]+	581.24281	235.5
[M+Na]+	603.22475	233.7
[M-H]-	579.22825	245.5
[M+NH4]+	598.26935	235.4
[M+K]+	619.19869	232.4
[M+H-H2O]+	563.23279	225.2
[M+HCOO]-	625.23373	245.6
[M+CH3COO]-	639.24938	260.9
[M+Na-2H]-	601.21020	231.9
[M]+	580.23498	236.5
[M]-	580.23608	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.24281

235.5

[M+Na]+

603.22475

233.7

[M-H]-

579.22825

245.5

[M+NH4]+

598.26935

235.4

[M+K]+

619.19869

232.4

[M+H-H2O]+

563.23279

225.2

[M+HCOO]-

625.23373

245.6

[M+CH3COO]-

639.24938

260.9

[M+Na-2H]-

601.21020

231.9

[M]+

580.23498

236.5

[M]-

580.23608

236.5

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

Chembl218403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe