PubChemLite - Lysine derivative 45 (C32H40N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CO

InChI

InChI=1S/C32H40N2O5S/c1-23(2)20-34(40(37,38)26-17-15-24(3)16-18-26)25(21-35)10-8-9-19-33-32(36)39-22-31-29-13-6-4-11-27(29)28-12-5-7-14-30(28)31/h4-7,11-18,23,25,31,35H,8-10,19-22H2,1-3H3,(H,33,36)/t25-/m0/s1

InChIKey

GPGVWRVBQBNRIH-VWLOTQADSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]carbamate

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]+	565.27308	239.0
[M+Na]+	587.25502	239.3
[M-H]-	563.25852	245.2
[M+NH4]+	582.29962	245.8
[M+K]+	603.22896	235.6
[M+H-H2O]+	547.26306	230.3
[M+HCOO]-	609.26400	249.9
[M+CH3COO]-	623.27965	257.8
[M+Na-2H]-	585.24047	237.2
[M]+	564.26525	246.5
[M]-	564.26635	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.27308

239.0

[M+Na]+

587.25502

239.3

[M-H]-

563.25852

245.2

[M+NH4]+

582.29962

245.8

[M+K]+

603.22896

235.6

[M+H-H2O]+

547.26306

230.3

[M+HCOO]-

609.26400

249.9

[M+CH3COO]-

623.27965

257.8

[M+Na-2H]-

585.24047

237.2

[M]+

564.26525

246.5

[M]-

564.26635

246.5

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

Lysine derivative 45

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe