PubChemLite - Chembl384439 (C32H39N3O8S)

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

InChI

InChI=1S/C32H39N3O8S/c1-22(2)19-34(44(39,40)27-15-13-25(41-3)14-16-27)20-29(36)28(17-23-9-6-5-7-10-23)33-31(37)30-21-35(32(38)43-30)24-11-8-12-26(18-24)42-4/h5-16,18,22,28-30,36H,17,19-21H2,1-4H3,(H,33,37)/t28-,29+,30-/m0/s1

InChIKey

MRYXOBTXQMUTHQ-JBOQNHBVSA-N

Compound name

(5S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-(3-methoxyphenyl)-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]+	626.25308	245.5
[M+Na]+	648.23502	243.6
[M-H]-	624.23852	256.0
[M+NH4]+	643.27962	244.0
[M+K]+	664.20896	244.1
[M+H-H2O]+	608.24306	235.1
[M+HCOO]-	670.24400	254.8
[M+CH3COO]-	684.25965	267.1
[M+Na-2H]-	646.22047	241.2
[M]+	625.24525	251.7
[M]-	625.24635	251.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.25308

245.5

[M+Na]+

648.23502

243.6

[M-H]-

624.23852

256.0

[M+NH4]+

643.27962

244.0

[M+K]+

664.20896

244.1

[M+H-H2O]+

608.24306

235.1

[M+HCOO]-

670.24400

254.8

[M+CH3COO]-

684.25965

267.1

[M+Na-2H]-

646.22047

241.2

[M]+

625.24525

251.7

[M]-

625.24635

251.7

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

Chembl384439

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe