PubChemLite - Lysine derivative 35 (C22H36N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H36N2O6S/c1-16(2)15-24(31(28,29)18-12-10-17(3)11-13-18)19(20(25)26)9-7-8-14-23-21(27)30-22(4,5)6/h10-13,16,19H,7-9,14-15H2,1-6H3,(H,23,27)(H,25,26)/t19-/m0/s1

InChIKey

WIWCUXXXVNJMMH-IBGZPJMESA-N

Compound name

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]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]+	457.23668	208.7
[M+Na]+	479.21862	208.8
[M-H]-	455.22212	210.4
[M+NH4]+	474.26322	216.5
[M+K]+	495.19256	208.1
[M+H-H2O]+	439.22666	200.8
[M+HCOO]-	501.22760	219.4
[M+CH3COO]-	515.24325	237.1
[M+Na-2H]-	477.20407	206.0
[M]+	456.22885	215.5
[M]-	456.22995	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.23668

208.7

[M+Na]+

479.21862

208.8

[M-H]-

455.22212

210.4

[M+NH4]+

474.26322

216.5

[M+K]+

495.19256

208.1

[M+H-H2O]+

439.22666

200.8

[M+HCOO]-

501.22760

219.4

[M+CH3COO]-

515.24325

237.1

[M+Na-2H]-

477.20407

206.0

[M]+

456.22885

215.5

[M]-

456.22995

215.5

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

Lysine derivative 35

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe