PubChemLite - Lysine derivative 28 (C31H37N3O6S)

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

InChI

InChI=1S/C31H37N3O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20,32H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1

InChIKey

WPMLSGGBESQETR-LJAQVGFWSA-N

Compound name

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)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]+	580.24758	237.2
[M+Na]+	602.22952	236.3
[M-H]-	578.23302	242.7
[M+NH4]+	597.27412	242.3
[M+K]+	618.20346	234.1
[M+H-H2O]+	562.23756	228.7
[M+HCOO]-	624.23850	248.0
[M+CH3COO]-	638.25415	262.4
[M+Na-2H]-	600.21497	235.9
[M]+	579.23975	242.8
[M]-	579.24085	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.24758

237.2

[M+Na]+

602.22952

236.3

[M-H]-

578.23302

242.7

[M+NH4]+

597.27412

242.3

[M+K]+

618.20346

234.1

[M+H-H2O]+

562.23756

228.7

[M+HCOO]-

624.23850

248.0

[M+CH3COO]-

638.25415

262.4

[M+Na-2H]-

600.21497

235.9

[M]+

579.23975

242.8

[M]-

579.24085

242.8

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

Lysine derivative 28

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe