PubChemLite - Chembl139538 (C29H36N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C29H36N2O5S/c1-21(2)19-31(37(34,35)25-16-14-24(36-4)15-17-25)20-28(32)27(18-23-11-6-5-7-12-23)30-29(33)26-13-9-8-10-22(26)3/h5-17,21,27-28,32H,18-20H2,1-4H3,(H,30,33)/t27-,28+/m0/s1

InChIKey

GULYNNUGESRUAF-WUFINQPMSA-N

Compound name

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide

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]+	525.24178	226.5
[M+Na]+	547.22372	226.0
[M-H]-	523.22722	234.1
[M+NH4]+	542.26832	230.4
[M+K]+	563.19766	223.1
[M+H-H2O]+	507.23176	215.7
[M+HCOO]-	569.23270	238.6
[M+CH3COO]-	583.24835	250.3
[M+Na-2H]-	545.20917	223.7
[M]+	524.23395	230.7
[M]-	524.23505	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.24178

226.5

[M+Na]+

547.22372

226.0

[M-H]-

523.22722

234.1

[M+NH4]+

542.26832

230.4

[M+K]+

563.19766

223.1

[M+H-H2O]+

507.23176

215.7

[M+HCOO]-

569.23270

238.6

[M+CH3COO]-

583.24835

250.3

[M+Na-2H]-

545.20917

223.7

[M]+

524.23395

230.7

[M]-

524.23505

230.7

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

Chembl139538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe