PubChemLite - Chembl342037 (C29H37N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N)C(=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/C29H37N3O5S/c1-20(2)18-32(38(35,36)25-13-11-24(37-4)12-14-25)19-28(33)27(17-22-8-6-5-7-9-22)31-29(34)26-15-10-23(30)16-21(26)3/h5-16,20,27-28,33H,17-19,30H2,1-4H3,(H,31,34)/t27-,28+/m0/s1

InChIKey

CTBOWFKHDQNIRW-WUFINQPMSA-N

Compound name

4-amino-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]+	540.25268	229.6
[M+Na]+	562.23462	228.9
[M-H]-	538.23812	236.9
[M+NH4]+	557.27922	232.6
[M+K]+	578.20856	226.2
[M+H-H2O]+	522.24266	218.8
[M+HCOO]-	584.24360	242.0
[M+CH3COO]-	598.25925	256.6
[M+Na-2H]-	560.22007	226.2
[M]+	539.24485	232.6
[M]-	539.24595	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.25268

229.6

[M+Na]+

562.23462

228.9

[M-H]-

538.23812

236.9

[M+NH4]+

557.27922

232.6

[M+K]+

578.20856

226.2

[M+H-H2O]+

522.24266

218.8

[M+HCOO]-

584.24360

242.0

[M+CH3COO]-

598.25925

256.6

[M+Na-2H]-

560.22007

226.2

[M]+

539.24485

232.6

[M]-

539.24595

232.6

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

Chembl342037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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