PubChemLite - Lysine derivative 27 (C31H35N3O8S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C31H35N3O8S/c1-21(2)19-33(43(40,41)23-16-14-22(15-17-23)34(38)39)29(30(35)36)13-7-8-18-32-31(37)42-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20H2,1-2H3,(H,32,37)(H,35,36)/t29-/m0/s1

InChIKey

OYQVQLRVPGEWPA-LJAQVGFWSA-N

Compound name

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]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]+	610.22178	240.6
[M+Na]+	632.20372	237.0
[M-H]-	608.20722	246.1
[M+NH4]+	627.24832	243.2
[M+K]+	648.17766	231.7
[M+H-H2O]+	592.21176	235.9
[M+HCOO]-	654.21270	251.4
[M+CH3COO]-	668.22835	257.2
[M+Na-2H]-	630.18917	243.0
[M]+	609.21395	245.0
[M]-	609.21505	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.22178

240.6

[M+Na]+

632.20372

237.0

[M-H]-

608.20722

246.1

[M+NH4]+

627.24832

243.2

[M+K]+

648.17766

231.7

[M+H-H2O]+

592.21176

235.9

[M+HCOO]-

654.21270

251.4

[M+CH3COO]-

668.22835

257.2

[M+Na-2H]-

630.18917

243.0

[M]+

609.21395

245.0

[M]-

609.21505

245.0

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

Lysine derivative 27

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe