PubChemLite - Lysine sulfonamide 18c (C35H48N4O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN([C@@H](CCCCNC(=O)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/C35H48N4O8S/c1-25(2)16-18-39(48(42,43)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(41)38(21-26-8-14-31(44-3)33(19-26)45-4)22-27-9-15-32-34(20-27)47-24-46-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,41)/t29-/m0/s1

InChIKey

RDXCKRVQYQGLCC-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]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]+	685.32658	266.1
[M+Na]+	707.30852	262.3
[M-H]-	683.31202	276.0
[M+NH4]+	702.35312	263.5
[M+K]+	723.28246	264.8
[M+H-H2O]+	667.31656	255.5
[M+HCOO]-	729.31750	276.9
[M+CH3COO]-	743.33315	286.7
[M+Na-2H]-	705.29397	263.7
[M]+	684.31875	275.9
[M]-	684.31985	275.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.32658

266.1

[M+Na]+

707.30852

262.3

[M-H]-

683.31202

276.0

[M+NH4]+

702.35312

263.5

[M+K]+

723.28246

264.8

[M+H-H2O]+

667.31656

255.5

[M+HCOO]-

729.31750

276.9

[M+CH3COO]-

743.33315

286.7

[M+Na-2H]-

705.29397

263.7

[M]+

684.31875

275.9

[M]-

684.31985

275.9

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

Lysine sulfonamide 18c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe