PubChemLite - Lysine derivative 43 (C33H40N2O6S)

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)C(=O)OC

InChI

InChI=1S/C33H40N2O6S/c1-23(2)21-35(42(38,39)25-18-16-24(3)17-19-25)31(32(36)40-4)15-9-10-20-34-33(37)41-22-30-28-13-7-5-11-26(28)27-12-6-8-14-29(27)30/h5-8,11-14,16-19,23,30-31H,9-10,15,20-22H2,1-4H3,(H,34,37)/t31-/m0/s1

InChIKey

DJYRDLYUDRYHFI-HKBQPEDESA-N

Compound name

methyl (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

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]+	593.26798	246.1
[M+Na]+	615.24992	245.9
[M-H]-	591.25342	253.4
[M+NH4]+	610.29452	252.1
[M+K]+	631.22386	243.8
[M+H-H2O]+	575.25796	237.1
[M+HCOO]-	637.25890	257.4
[M+CH3COO]-	651.27455	264.3
[M+Na-2H]-	613.23537	243.6
[M]+	592.26015	255.6
[M]-	592.26125	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.26798

246.1

[M+Na]+

615.24992

245.9

[M-H]-

591.25342

253.4

[M+NH4]+

610.29452

252.1

[M+K]+

631.22386

243.8

[M+H-H2O]+

575.25796

237.1

[M+HCOO]-

637.25890

257.4

[M+CH3COO]-

651.27455

264.3

[M+Na-2H]-

613.23537

243.6

[M]+

592.26015

255.6

[M]-

592.26125

255.6

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

Lysine derivative 43

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe