PubChemLite - Lysine sulfonamide 16a (C32H44N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=CC=CC=C2)CO)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C32H44N4O4S/c1-26(2)20-22-36(41(39,40)31-18-16-29(33)17-19-31)30(25-37)15-9-10-21-34-32(38)35(23-27-11-5-3-6-12-27)24-28-13-7-4-8-14-28/h3-8,11-14,16-19,26,30,37H,9-10,15,20-25,33H2,1-2H3,(H,34,38)/t30-/m0/s1

InChIKey

AYQCDKQNMGJQDP-PMERELPUSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1,1-dibenzylurea

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]+	581.31563	241.1
[M+Na]+	603.29757	237.3
[M-H]-	579.30107	248.2
[M+NH4]+	598.34217	242.4
[M+K]+	619.27151	234.0
[M+H-H2O]+	563.30561	229.0
[M+HCOO]-	625.30655	254.8
[M+CH3COO]-	639.32220	266.7
[M+Na-2H]-	601.28302	238.7
[M]+	580.30780	243.8
[M]-	580.30890	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.31563

241.1

[M+Na]+

603.29757

237.3

[M-H]-

579.30107

248.2

[M+NH4]+

598.34217

242.4

[M+K]+

619.27151

234.0

[M+H-H2O]+

563.30561

229.0

[M+HCOO]-

625.30655

254.8

[M+CH3COO]-

639.32220

266.7

[M+Na-2H]-

601.28302

238.7

[M]+

580.30780

243.8

[M]-

580.30890

243.8

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

Lysine sulfonamide 16a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe