PubChemLite - Lysine sulfonamide 6g (C28H41N3O5S)

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)C(C)C)C(=O)O

InChI

InChI=1S/C28H41N3O5S/c1-21(2)19-31(37(35,36)25-16-14-23(5)15-17-25)26(27(32)33)13-9-10-18-29-28(34)30(22(3)4)20-24-11-7-6-8-12-24/h6-8,11-12,14-17,21-22,26H,9-10,13,18-20H2,1-5H3,(H,29,34)(H,32,33)/t26-/m0/s1

InChIKey

URMXWTWEOOMAMJ-SANMLTNESA-N

Compound name

(2S)-6-[[benzyl(propan-2-yl)carbamoyl]amino]-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]+	532.28398	230.3
[M+Na]+	554.26592	227.6
[M-H]-	530.26942	235.5
[M+NH4]+	549.31052	234.5
[M+K]+	570.23986	226.6
[M+H-H2O]+	514.27396	220.0
[M+HCOO]-	576.27490	242.1
[M+CH3COO]-	590.29055	257.7
[M+Na-2H]-	552.25137	225.1
[M]+	531.27615	235.7
[M]-	531.27725	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.28398

230.3

[M+Na]+

554.26592

227.6

[M-H]-

530.26942

235.5

[M+NH4]+

549.31052

234.5

[M+K]+

570.23986

226.6

[M+H-H2O]+

514.27396

220.0

[M+HCOO]-

576.27490

242.1

[M+CH3COO]-

590.29055

257.7

[M+Na-2H]-

552.25137

225.1

[M]+

531.27615

235.7

[M]-

531.27725

235.7

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

Lysine sulfonamide 6g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe