PubChemLite - Lysine sulfonamide 11t (C32H41N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C32H41N3O5S/c1-25(2)22-35(41(39,40)29-19-17-26(3)18-20-29)30(31(36)37)16-10-11-21-33-32(38)34(23-27-12-6-4-7-13-27)24-28-14-8-5-9-15-28/h4-9,12-15,17-20,25,30H,10-11,16,21-24H2,1-3H3,(H,33,38)(H,36,37)/t30-/m0/s1

InChIKey

VSCUBCGPKBGSHX-PMERELPUSA-N

Compound name

(2S)-6-(dibenzylcarbamoylamino)-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]+	580.28398	241.1
[M+Na]+	602.26592	237.8
[M-H]-	578.26942	248.9
[M+NH4]+	597.31052	242.6
[M+K]+	618.23986	235.4
[M+H-H2O]+	562.27396	229.3
[M+HCOO]-	624.27490	253.8
[M+CH3COO]-	638.29055	264.2
[M+Na-2H]-	600.25137	238.0
[M]+	579.27615	245.5
[M]-	579.27725	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.28398

241.1

[M+Na]+

602.26592

237.8

[M-H]-

578.26942

248.9

[M+NH4]+

597.31052

242.6

[M+K]+

618.23986

235.4

[M+H-H2O]+

562.27396

229.3

[M+HCOO]-

624.27490

253.8

[M+CH3COO]-

638.29055

264.2

[M+Na-2H]-

600.25137

238.0

[M]+

579.27615

245.5

[M]-

579.27725

245.5

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

Lysine sulfonamide 11t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe