PubChemLite - Chembl343108 (C30H38N2O5S)

Structural Information

Molecular Formula

SMILES

CCC1=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/C30H38N2O5S/c1-5-24-13-9-10-14-27(24)30(34)31-28(19-23-11-7-6-8-12-23)29(33)21-32(20-22(2)3)38(35,36)26-17-15-25(37-4)16-18-26/h6-18,22,28-29,33H,5,19-21H2,1-4H3,(H,31,34)/t28-,29+/m0/s1

InChIKey

KSSPPCSVYCLKQN-URLMMPGGSA-N

Compound name

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

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]+	539.25738	230.6
[M+Na]+	561.23932	229.7
[M-H]-	537.24282	238.0
[M+NH4]+	556.28392	234.0
[M+K]+	577.21326	226.6
[M+H-H2O]+	521.24736	219.7
[M+HCOO]-	583.24830	242.4
[M+CH3COO]-	597.26395	253.1
[M+Na-2H]-	559.22477	227.4
[M]+	538.24955	235.2
[M]-	538.25065	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.25738

230.6

[M+Na]+

561.23932

229.7

[M-H]-

537.24282

238.0

[M+NH4]+

556.28392

234.0

[M+K]+

577.21326

226.6

[M+H-H2O]+

521.24736

219.7

[M+HCOO]-

583.24830

242.4

[M+CH3COO]-

597.26395

253.1

[M+Na-2H]-

559.22477

227.4

[M]+

538.24955

235.2

[M]-

538.25065

235.2

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

Chembl343108

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe