PubChemLite - Lysine sulfonamide 11i (C25H34N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C25H34N2O6S/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(24(28)29)11-7-8-16-26-25(30)33-18-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1

InChIKey

NMMVSWFBRHRYSZ-QHCPKHFHSA-N

Compound name

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)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]+	491.22103	217.9
[M+Na]+	513.20297	217.3
[M-H]-	489.20647	222.4
[M+NH4]+	508.24757	223.5
[M+K]+	529.17691	215.2
[M+H-H2O]+	473.21101	208.1
[M+HCOO]-	535.21195	230.5
[M+CH3COO]-	549.22760	242.1
[M+Na-2H]-	511.18842	215.1
[M]+	490.21320	223.7
[M]-	490.21430	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22103

217.9

[M+Na]+

513.20297

217.3

[M-H]-

489.20647

222.4

[M+NH4]+

508.24757

223.5

[M+K]+

529.17691

215.2

[M+H-H2O]+

473.21101

208.1

[M+HCOO]-

535.21195

230.5

[M+CH3COO]-

549.22760

242.1

[M+Na-2H]-

511.18842

215.1

[M]+

490.21320

223.7

[M]-

490.21430

223.7

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

Lysine sulfonamide 11i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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