PubChemLite - Lysine derivative 33 (C32H38N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O

InChI

InChI=1S/C32H38N2O5S/c1-22(2)21-34(40(38,39)24-17-15-23(3)16-18-24)30(32(36)37)14-8-9-19-33-31(35)20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1

InChIKey

NOUUYGLUXBQXTQ-PMERELPUSA-N

Compound name

(2S)-6-[[2-(9H-fluoren-9-yl)acetyl]amino]-2-[(4-methylphenyl)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]+	563.25738	237.7
[M+Na]+	585.23932	237.7
[M-H]-	561.24282	243.8
[M+NH4]+	580.28392	244.2
[M+K]+	601.21326	234.2
[M+H-H2O]+	545.24736	229.3
[M+HCOO]-	607.24830	247.7
[M+CH3COO]-	621.26395	258.6
[M+Na-2H]-	583.22477	235.0
[M]+	562.24955	244.0
[M]-	562.25065	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25738

237.7

[M+Na]+

585.23932

237.7

[M-H]-

561.24282

243.8

[M+NH4]+

580.28392

244.2

[M+K]+

601.21326

234.2

[M+H-H2O]+

545.24736

229.3

[M+HCOO]-

607.24830

247.7

[M+CH3COO]-

621.26395

258.6

[M+Na-2H]-

583.22477

235.0

[M]+

562.24955

244.0

[M]-

562.25065

244.0

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

Lysine derivative 33

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe