PubChemLite - Lysine sulfonamide 16l (C33H43FN4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H43FN4O6S/c1-24(2)16-18-38(45(41,42)30-13-11-28(35)12-14-30)29(22-39)5-3-4-17-36-33(40)37(20-25-6-9-27(34)10-7-25)21-26-8-15-31-32(19-26)44-23-43-31/h6-15,19,24,29,39H,3-5,16-18,20-23,35H2,1-2H3,(H,36,40)/t29-/m0/s1

InChIKey

WMJABJAWSXWQQI-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)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]+	643.29604	256.1
[M+Na]+	665.27798	253.5
[M-H]-	641.28148	264.8
[M+NH4]+	660.32258	255.3
[M+K]+	681.25192	253.7
[M+H-H2O]+	625.28602	245.0
[M+HCOO]-	687.28696	266.4
[M+CH3COO]-	701.30261	277.9
[M+Na-2H]-	663.26343	253.5
[M]+	642.28821	261.4
[M]-	642.28931	261.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.29604

256.1

[M+Na]+

665.27798

253.5

[M-H]-

641.28148

264.8

[M+NH4]+

660.32258

255.3

[M+K]+

681.25192

253.7

[M+H-H2O]+

625.28602

245.0

[M+HCOO]-

687.28696

266.4

[M+CH3COO]-

701.30261

277.9

[M+Na-2H]-

663.26343

253.5

[M]+

642.28821

261.4

[M]-

642.28931

261.4

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

Lysine sulfonamide 16l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe