PubChemLite - Lysine derivative 25 (C31H35FN2O6S)

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)F

InChI

InChI=1S/C31H35FN2O6S/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,7-8,13,18-20H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1

InChIKey

FXKDMLDFKKLUEV-LJAQVGFWSA-N

Compound name

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)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]+	583.22728	238.7
[M+Na]+	605.20922	238.9
[M-H]-	581.21272	243.6
[M+NH4]+	600.25382	244.3
[M+K]+	621.18316	236.0
[M+H-H2O]+	565.21726	229.4
[M+HCOO]-	627.21820	248.2
[M+CH3COO]-	641.23385	259.8
[M+Na-2H]-	603.19467	236.4
[M]+	582.21945	245.0
[M]-	582.22055	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.22728

238.7

[M+Na]+

605.20922

238.9

[M-H]-

581.21272

243.6

[M+NH4]+

600.25382

244.3

[M+K]+

621.18316

236.0

[M+H-H2O]+

565.21726

229.4

[M+HCOO]-

627.21820

248.2

[M+CH3COO]-

641.23385

259.8

[M+Na-2H]-

603.19467

236.4

[M]+

582.21945

245.0

[M]-

582.22055

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 25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe