PubChemLite - Chembl120052 (C31H39N3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)NC4=CC=CC=C4)O

InChI

InChI=1S/C31H39N3O5S/c1-39-29-16-18-30(19-17-29)40(37,38)34(22-26-12-8-9-13-26)24-28(35)23-33(21-20-25-10-4-2-5-11-25)31(36)32-27-14-6-3-7-15-27/h2-7,10-11,14-19,26,28,35H,8-9,12-13,20-24H2,1H3,(H,32,36)/t28-/m0/s1

InChIKey

UFPNFCNRHKGOLY-NDEPHWFRSA-N

Compound name

1-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-3-phenyl-1-(2-phenylethyl)urea

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]+	566.26833	233.6
[M+Na]+	588.25027	230.6
[M-H]-	564.25377	244.8
[M+NH4]+	583.29487	237.5
[M+K]+	604.22421	228.1
[M+H-H2O]+	548.25831	222.6
[M+HCOO]-	610.25925	248.1
[M+CH3COO]-	624.27490	257.0
[M+Na-2H]-	586.23572	231.7
[M]+	565.26050	235.5
[M]-	565.26160	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.26833

233.6

[M+Na]+

588.25027

230.6

[M-H]-

564.25377

244.8

[M+NH4]+

583.29487

237.5

[M+K]+

604.22421

228.1

[M+H-H2O]+

548.25831

222.6

[M+HCOO]-

610.25925

248.1

[M+CH3COO]-

624.27490

257.0

[M+Na-2H]-

586.23572

231.7

[M]+

565.26050

235.5

[M]-

565.26160

235.5

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

Chembl120052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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