PubChemLite - Lysine sulfonamide 16m (C34H43F3N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)C(F)(F)F)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C34H43F3N4O6S/c1-24(2)16-18-41(48(44,45)30-13-11-28(38)12-14-30)29(22-42)5-3-4-17-39-33(43)40(20-25-6-9-27(10-7-25)34(35,36)37)21-26-8-15-31-32(19-26)47-23-46-31/h6-15,19,24,29,42H,3-5,16-18,20-23,38H2,1-2H3,(H,39,43)/t29-/m0/s1

InChIKey

YIPXLIJTJWEEMN-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]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]+	693.29278	263.4
[M+Na]+	715.27472	260.9
[M-H]-	691.27822	269.4
[M+NH4]+	710.31932	260.7
[M+K]+	731.24866	260.9
[M+H-H2O]+	675.28276	251.2
[M+HCOO]-	737.28370	269.9
[M+CH3COO]-	751.29935	285.2
[M+Na-2H]-	713.26017	261.4
[M]+	692.28495	266.5
[M]-	692.28605	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.29278

263.4

[M+Na]+

715.27472

260.9

[M-H]-

691.27822

269.4

[M+NH4]+

710.31932

260.7

[M+K]+

731.24866

260.9

[M+H-H2O]+

675.28276

251.2

[M+HCOO]-

737.28370

269.9

[M+CH3COO]-

751.29935

285.2

[M+Na-2H]-

713.26017

261.4

[M]+

692.28495

266.5

[M]-

692.28605

266.5

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

Lysine sulfonamide 16m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe