PubChemLite - Lysine sulfonamide 15a (C31H42N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([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/C31H42N4O4S/c1-25(2)21-35(40(38,39)30-18-16-28(32)17-19-30)29(24-36)15-9-10-20-33-31(37)34(22-26-11-5-3-6-12-26)23-27-13-7-4-8-14-27/h3-8,11-14,16-19,25,29,36H,9-10,15,20-24,32H2,1-2H3,(H,33,37)/t29-/m0/s1

InChIKey

UWJGSOBAFMJAGX-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)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]+	567.29994	237.2
[M+Na]+	589.28188	233.9
[M-H]-	565.28538	244.5
[M+NH4]+	584.32648	239.0
[M+K]+	605.25582	230.6
[M+H-H2O]+	549.28992	225.2
[M+HCOO]-	611.29086	251.2
[M+CH3COO]-	625.30651	264.0
[M+Na-2H]-	587.26733	235.2
[M]+	566.29211	239.5
[M]-	566.29321	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.29994

237.2

[M+Na]+

589.28188

233.9

[M-H]-

565.28538

244.5

[M+NH4]+

584.32648

239.0

[M+K]+

605.25582

230.6

[M+H-H2O]+

549.28992

225.2

[M+HCOO]-

611.29086

251.2

[M+CH3COO]-

625.30651

264.0

[M+Na-2H]-

587.26733

235.2

[M]+

566.29211

239.5

[M]-

566.29321

239.5

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

Lysine sulfonamide 15a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe