PubChemLite - Lysine derivative 18 (C33H40N2O6S)

Structural Information

Molecular Formula

SMILES

CCC(C)CN([C@@H](CCCCNC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)O)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C33H40N2O6S/c1-4-23(2)21-35(42(39,40)25-18-16-24(3)17-19-25)31(32(36)37)15-9-10-20-34-33(38)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,4,9-10,15,20-22H2,1-3H3,(H,34,38)(H,36,37)/t23?,31-/m0/s1

InChIKey

SFIKZNVTYXSZBV-HPTWYVLESA-N

Compound name

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylbutyl-(4-methylphenyl)sulfonylamino]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]+	593.26798	244.5
[M+Na]+	615.24992	243.7
[M-H]-	591.25342	250.3
[M+NH4]+	610.29452	249.7
[M+K]+	631.22386	241.0
[M+H-H2O]+	575.25796	235.8
[M+HCOO]-	637.25890	254.3
[M+CH3COO]-	651.27455	262.9
[M+Na-2H]-	613.23537	241.8
[M]+	592.26015	252.3
[M]-	592.26125	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.26798

244.5

[M+Na]+

615.24992

243.7

[M-H]-

591.25342

250.3

[M+NH4]+

610.29452

249.7

[M+K]+

631.22386

241.0

[M+H-H2O]+

575.25796

235.8

[M+HCOO]-

637.25890

254.3

[M+CH3COO]-

651.27455

262.9

[M+Na-2H]-

613.23537

241.8

[M]+

592.26015

252.3

[M]-

592.26125

252.3

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

Lysine derivative 18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe