PubChemLite - Lysine derivative 24 (C35H38N2O6S)

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=CC5=CC=CC=C54

InChI

InChI=1S/C35H38N2O6S/c1-24(2)22-37(44(41,42)33-20-11-13-25-12-3-4-14-26(25)33)32(34(38)39)19-9-10-21-36-35(40)43-23-31-29-17-7-5-15-27(29)28-16-6-8-18-30(28)31/h3-8,11-18,20,24,31-32H,9-10,19,21-23H2,1-2H3,(H,36,40)(H,38,39)/t32-/m0/s1

InChIKey

SNBUCNNUZSAWLL-YTTGMZPUSA-N

Compound name

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]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]+	615.25234	245.7
[M+Na]+	637.23428	244.8
[M-H]-	613.23778	252.0
[M+NH4]+	632.27888	250.5
[M+K]+	653.20822	242.1
[M+H-H2O]+	597.24232	236.9
[M+HCOO]-	659.24326	254.3
[M+CH3COO]-	673.25891	266.3
[M+Na-2H]-	635.21973	245.7
[M]+	614.24451	252.8
[M]-	614.24561	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.25234

245.7

[M+Na]+

637.23428

244.8

[M-H]-

613.23778

252.0

[M+NH4]+

632.27888

250.5

[M+K]+

653.20822

242.1

[M+H-H2O]+

597.24232

236.9

[M+HCOO]-

659.24326

254.3

[M+CH3COO]-

673.25891

266.3

[M+Na-2H]-

635.21973

245.7

[M]+

614.24451

252.8

[M]-

614.24561

252.8

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

Lysine derivative 24

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe