PubChemLite - Lysine sulfonamide 7a (C32H43N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)CO

InChI

InChI=1S/C32H43N3O4S/c1-26(2)22-35(40(38,39)31-19-17-27(3)18-20-31)30(25-36)16-10-11-21-33-32(37)34(23-28-12-6-4-7-13-28)24-29-14-8-5-9-15-29/h4-9,12-15,17-20,26,30,36H,10-11,16,21-25H2,1-3H3,(H,33,37)/t30-/m0/s1

InChIKey

SUBZNMVLANXAJT-PMERELPUSA-N

Compound name

1,1-dibenzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]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]+	566.30468	239.6
[M+Na]+	588.28662	236.8
[M-H]-	564.29012	247.4
[M+NH4]+	583.33122	242.1
[M+K]+	604.26056	233.4
[M+H-H2O]+	548.29466	227.7
[M+HCOO]-	610.29560	253.0
[M+CH3COO]-	624.31125	261.9
[M+Na-2H]-	586.27207	237.0
[M]+	565.29685	244.0
[M]-	565.29795	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.30468

239.6

[M+Na]+

588.28662

236.8

[M-H]-

564.29012

247.4

[M+NH4]+

583.33122

242.1

[M+K]+

604.26056

233.4

[M+H-H2O]+

548.29466

227.7

[M+HCOO]-

610.29560

253.0

[M+CH3COO]-

624.31125

261.9

[M+Na-2H]-

586.27207

237.0

[M]+

565.29685

244.0

[M]-

565.29795

244.0

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

Lysine sulfonamide 7a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe