PubChemLite - Lysine derivative 23 (C35H44N2O6S)

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)C(C)(C)C

InChI

InChI=1S/C35H44N2O6S/c1-24(2)22-37(44(41,42)26-19-17-25(18-20-26)35(3,4)5)32(33(38)39)16-10-11-21-36-34(40)43-23-31-29-14-8-6-12-27(29)28-13-7-9-15-30(28)31/h6-9,12-15,17-20,24,31-32H,10-11,16,21-23H2,1-5H3,(H,36,40)(H,38,39)/t32-/m0/s1

InChIKey

YIZAIIPIDVPFIM-YTTGMZPUSA-N

Compound name

(2S)-2-[(4-tert-butylphenyl)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]+	621.29928	251.7
[M+Na]+	643.28122	250.2
[M-H]-	619.28472	257.4
[M+NH4]+	638.32582	255.9
[M+K]+	659.25516	248.3
[M+H-H2O]+	603.28926	243.6
[M+HCOO]-	665.29020	259.3
[M+CH3COO]-	679.30585	268.2
[M+Na-2H]-	641.26667	250.1
[M]+	620.29145	259.7
[M]-	620.29255	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.29928

251.7

[M+Na]+

643.28122

250.2

[M-H]-

619.28472

257.4

[M+NH4]+

638.32582

255.9

[M+K]+

659.25516

248.3

[M+H-H2O]+

603.28926

243.6

[M+HCOO]-

665.29020

259.3

[M+CH3COO]-

679.30585

268.2

[M+Na-2H]-

641.26667

250.1

[M]+

620.29145

259.7

[M]-

620.29255

259.7

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

Lysine derivative 23

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe