PubChemLite - Lysine sulfonamide 11p (C25H35N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C25H35N3O5S/c1-19(2)18-28(34(32,33)22-14-12-20(3)13-15-22)23(24(29)30)11-7-8-16-26-25(31)27-17-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,29,30)(H2,26,27,31)/t23-/m0/s1

InChIKey

FGLAXNOJEHONOE-QHCPKHFHSA-N

Compound name

(2S)-6-(benzylcarbamoylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

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]+	490.23702	218.1
[M+Na]+	512.21896	216.9
[M-H]-	488.22246	222.4
[M+NH4]+	507.26356	223.5
[M+K]+	528.19290	214.2
[M+H-H2O]+	472.22700	208.1
[M+HCOO]-	534.22794	231.4
[M+CH3COO]-	548.24359	245.4
[M+Na-2H]-	510.20441	215.7
[M]+	489.22919	221.7
[M]-	489.23029	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.23702

218.1

[M+Na]+

512.21896

216.9

[M-H]-

488.22246

222.4

[M+NH4]+

507.26356

223.5

[M+K]+

528.19290

214.2

[M+H-H2O]+

472.22700

208.1

[M+HCOO]-

534.22794

231.4

[M+CH3COO]-

548.24359

245.4

[M+Na-2H]-

510.20441

215.7

[M]+

489.22919

221.7

[M]-

489.23029

221.7

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

Lysine sulfonamide 11p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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