PubChemLite - Lysine sulfonamide 19c (C35H48N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN([C@@H](CCCCNC(=S)N(CC1=CC2=C(C=C1)OCO2)CC3=CC(=C(C=C3)OC)OC)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C35H48N4O7S2/c1-25(2)16-18-39(48(41,42)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(47)38(21-26-8-14-31(43-3)33(19-26)44-4)22-27-9-15-32-34(20-27)46-24-45-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,47)/t29-/m0/s1

InChIKey

UIJTVLDYMXSMIP-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea

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]+	701.30373	267.1
[M+Na]+	723.28567	263.4
[M-H]-	699.28917	275.7
[M+NH4]+	718.33027	264.3
[M+K]+	739.25961	263.4
[M+H-H2O]+	683.29371	257.4
[M+HCOO]-	745.29465	272.8
[M+CH3COO]-	759.31030	286.7
[M+Na-2H]-	721.27112	265.7
[M]+	700.29590	276.2
[M]-	700.29700	276.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.30373

267.1

[M+Na]+

723.28567

263.4

[M-H]-

699.28917

275.7

[M+NH4]+

718.33027

264.3

[M+K]+

739.25961

263.4

[M+H-H2O]+

683.29371

257.4

[M+HCOO]-

745.29465

272.8

[M+CH3COO]-

759.31030

286.7

[M+Na-2H]-

721.27112

265.7

[M]+

700.29590

276.2

[M]-

700.29700

276.2

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

Lysine sulfonamide 19c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe