PubChemLite - Lysine derivative 21 (C31H36N2O6S)

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=CC=C4

InChI

InChI=1S/C31H36N2O6S/c1-22(2)20-33(40(37,38)23-12-4-3-5-13-23)29(30(34)35)18-10-11-19-32-31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21H2,1-2H3,(H,32,36)(H,34,35)/t29-/m0/s1

InChIKey

WFVLXAJTZZDGIZ-LJAQVGFWSA-N

Compound name

(2S)-2-[benzenesulfonyl(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]+	565.23671	235.7
[M+Na]+	587.21865	235.1
[M-H]-	563.22215	241.7
[M+NH4]+	582.26325	241.8
[M+K]+	603.19259	232.6
[M+H-H2O]+	547.22669	227.2
[M+HCOO]-	609.22763	246.3
[M+CH3COO]-	623.24328	256.0
[M+Na-2H]-	585.20410	234.6
[M]+	564.22888	242.5
[M]-	564.22998	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.23671

235.7

[M+Na]+

587.21865

235.1

[M-H]-

563.22215

241.7

[M+NH4]+

582.26325

241.8

[M+K]+

603.19259

232.6

[M+H-H2O]+

547.22669

227.2

[M+HCOO]-

609.22763

246.3

[M+CH3COO]-

623.24328

256.0

[M+Na-2H]-

585.20410

234.6

[M]+

564.22888

242.5

[M]-

564.22998

242.5

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

Lysine derivative 21

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe