PubChemLite - Lysine sulfonamide 6i (C24H41N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H41N3O5S/c1-17(2)16-26(33(31,32)21-13-11-20(7)12-14-21)22(23(28)29)10-8-9-15-25-24(30)27(18(3)4)19(5)6/h11-14,17-19,22H,8-10,15-16H2,1-7H3,(H,25,30)(H,28,29)/t22-/m0/s1

InChIKey

MMQQXXROQWAOCS-QFIPXVFZSA-N

Compound name

(2S)-6-[di(propan-2-yl)carbamoylamino]-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]+	484.28398	218.5
[M+Na]+	506.26592	216.4
[M-H]-	482.26942	221.0
[M+NH4]+	501.31052	231.9
[M+K]+	522.23986	216.9
[M+H-H2O]+	466.27396	209.8
[M+HCOO]-	528.27490	229.2
[M+CH3COO]-	542.29055	251.1
[M+Na-2H]-	504.25137	211.2
[M]+	483.27615	224.5
[M]-	483.27725	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.28398

218.5

[M+Na]+

506.26592

216.4

[M-H]-

482.26942

221.0

[M+NH4]+

501.31052

231.9

[M+K]+

522.23986

216.9

[M+H-H2O]+

466.27396

209.8

[M+HCOO]-

528.27490

229.2

[M+CH3COO]-

542.29055

251.1

[M+Na-2H]-

504.25137

211.2

[M]+

483.27615

224.5

[M]-

483.27725

224.5

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

Lysine sulfonamide 6i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe