PubChemLite - Lysine sulfonamide 18a (C34H46N4O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H46N4O7S/c1-25(2)16-18-38(46(41,42)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(40)37(21-26-7-6-9-30(19-26)43-3)22-27-10-15-32-33(20-27)45-24-44-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,40)/t29-/m0/s1

InChIKey

LUFAPAHVZKKIAU-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)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]+	655.31598	259.2
[M+Na]+	677.29792	255.6
[M-H]-	653.30142	269.0
[M+NH4]+	672.34252	257.7
[M+K]+	693.27186	257.1
[M+H-H2O]+	637.30596	248.8
[M+HCOO]-	699.30690	270.3
[M+CH3COO]-	713.32255	280.4
[M+Na-2H]-	675.28337	257.3
[M]+	654.30815	267.0
[M]-	654.30925	267.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.31598

259.2

[M+Na]+

677.29792

255.6

[M-H]-

653.30142

269.0

[M+NH4]+

672.34252

257.7

[M+K]+

693.27186

257.1

[M+H-H2O]+

637.30596

248.8

[M+HCOO]-

699.30690

270.3

[M+CH3COO]-

713.32255

280.4

[M+Na-2H]-

675.28337

257.3

[M]+

654.30815

267.0

[M]-

654.30925

267.0

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

Lysine sulfonamide 18a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe